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Oncology and immunology drugs

Tofacitinib

Also known as Tasocitinib, 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, CP 690550

CAS 477600-75-2Formula C16H20N6OMolar mass 312.38 g/molEC 689-145-4
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant, Serious health hazard 129 suppliers listed Drug substance
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Tofacitinib chemical structure, C16H20N6O, CAS 477600-75-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
477600-75-2
Formula
C16H20N6O
Molar mass
312.38 g/mol
Melting point
199 to 206
HS code
293359
Category
Oncology and immunology drugs

What is Tofacitinib?

Plain description, key identifiers and synonyms

Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine, a N-acylpiperidine and a tertiary amino compound.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CAS number
477600-75-2 CAS number cross-checkedOther or deprecated CAS: 1259404-17-5
EC number
689-145-4
Molecular formula
C16H20N6O
UNII
87LA6FU830
MDL number
MFCD11035919, MFCD22628813
InChIKey
UJLAWZDWDVHWOW-YPMHNXCESA-N
InChI
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
Canonical SMILES
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
Isomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N

Synonyms

  • Tasocitinib
  • 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
  • CP 690550
  • Cp-690 free base
  • tofacitinibum
  • 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
  • CP-690550 FREE BASE
  • CP-690,550 FREE BASE
  • CP690,550
  • 3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
  • 3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile
  • 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
  • 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-
  • 3-((3R,4R)-4-methyl-3-(methyl((7H-pyrrolo(2,3-d)pyrimidin-4-yl))amino)piperidin-1-yl)-3-oxopropanenitrile
  • JAK inhibitors: tofacitinib
  • Tofacitinib (CP-690550,Tasocitinib)
  • 4oti
  • 3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
  • rac-Tofacitinib
  • Tofacitinib (CP-690550)
  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-, (3R,4R)-
  • racemic-tofacitinib
  • racemic-Tasocitinib
  • Tofacitinib (USAN)
  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-, (3R,4R)-
Show all 34 synonyms
  • 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile
  • 3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile
  • (+)-Tofacitinib
  • Tofacitinib?
  • Tofacitinib Base
  • 3eyg
  • 3fup
  • 3lxk
  • (Rac)-Tofacitinib

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Melting point
199 to 206exp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
312.38 g/molcalc.
Exact mass
312.1699 Dacalc.
LogP (octanol/water)
1.54calc.
Topological polar surface area
88.91 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
3calc.
Heavy atoms
23calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1nc(NC2CCCNC2)c2cc[nH]c2n1

c1nc(NC2CCCNC2)c2cc[nH]c2n1

3 rings, 16 atoms, the N-3-Piperidinyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine ring system.

71 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H301Toxic if swallowed.
  • H302Harmful if swallowed.
  • H311Toxic in contact with skin.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H331Toxic if inhaled.
  • H335May cause respiratory irritation.
  • H351Suspected of causing cancer.
  • H360May damage fertility or the unborn child.
  • H360DfMay damage the unborn child. Suspected of damaging fertility.
  • H373May cause damage to organs through prolonged or repeated exposure.
Precautionary statements (26)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P316Get emergency medical help immediately.
  • P318If exposed or concerned, get medical advice.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Tofacitinib suppliers

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All 129 suppliers
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Where suppliers are based

129 suppliers in 19 countries

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Tofacitinib price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Protein Kinase Inhibitors.

Industries and functions

Pharmacological actions

  • Janus Kinase Inhibitors

Roles

  • anti-inflammatory agent
  • antiinfective agent
  • antileishmanial agent
  • antimicrobial agent
  • antimicrobial drug
  • antineoplastic agent
  • antiparasitic agent
  • antiprotozoal drug
  • antipsoriatic
  • antirheumatic drug
  • antiviral agent
  • dermatologic drug
  • enzyme inhibitor
  • ophthalmology drug
  • pharmaceutical
  • protective agent
  • protein kinase inhibitor
  • renoprotective agent
  • tyrosine kinase inhibitor
  • vulnerary

Pharmacology

Tofacitinib is a Janus Kinase Inhibitor. The mechanism of action of tofacitinib is as a Janus Kinase Inhibitor.

How it is made

Preparation (unspecified stereo): T. A. Blumenkopf et al., World Intellectual Property Organization patent 0142246, eidem, United States of America patent 7265221 (2001, 2007 both to Pfizer).

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • Active ingredient in FDA approved drug labels

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Tofacitinib is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Tofacitinib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Tofacitinib, based on the data on this page

What is Tofacitinib?

Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis.

What is the CAS number of Tofacitinib?

The CAS registry number of Tofacitinib is 477600-75-2. Other or deprecated CAS numbers: 1259404-17-5.

What is the molecular formula and weight of Tofacitinib?

The molecular formula of Tofacitinib is C16H20N6O and its molar mass is 312.38 g/mol.

What is Tofacitinib used for?

Protein Kinase Inhibitors.

Is Tofacitinib hazardous?

Tofacitinib carries the GHS signal word "Danger". Main hazards: toxic if swallowed, harmful if swallowed, toxic in contact with skin. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Tofacitinib?

Tofacitinib is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Tofacitinib?

CompoundList lists 129 suppliers of Tofacitinib in China, United States, Bangladesh, Germany and 15 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Tofacitinib in India?

5 suppliers in India list Tofacitinib on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Tofacitinib?

Suppliers quote Tofacitinib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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