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Screening compounds

Apoquel

Also known as trans-N-methyl-1-(4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide maleate, Oclacitinib Maleate(PF-03394197), trans-N-Methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexanemethanesulfonamide maleate

CAS 1640292-55-2Formula C19H27N5O6SMolar mass 453.52 g/molEC 962-495-8
GHS signal word: Warning. Pictograms: Harmful or irritant, Hazardous to the environment
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Apoquel chemical structure, C19H27N5O6S, CAS 1640292-55-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1640292-55-2
Formula
C19H27N5O6S
Molar mass
453.52 g/mol
EC number
962-495-8
HS code
293590
Category
Screening compounds

What is Apoquel?

Plain description, key identifiers and synonyms

Apoquel is a chemical substance with the molecular formula C19H27N5O6S and a molar mass of 453.52 g/mol. Its CAS registry number is 1640292-55-2. The IUPAC name is (E)-but-2-enedioic acid, N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-but-2-enedioic acid, N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CAS number
1640292-55-2
EC number
962-495-8
Molecular formula
C19H27N5O6S
InChIKey
VQIGDTLRBSNOBV-WLHGVMLRSA-N
InChI
InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
Canonical SMILES
CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1.O=C(O)C=CC(=O)O
Isomeric SMILES
CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3.C(=C/C(=O)O)\C(=O)O

Synonyms

  • trans-N-methyl-1-(4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide maleate
  • Oclacitinib Maleate(PF-03394197)
  • trans-N-Methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexanemethanesulfonamide maleate
  • N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyr
  • (E)-but-2-enedioic acid, N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
  • fumaric acid, N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
  • N-methyl-1-((1r,4r)-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide fumarate

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
453.52 g/molcalc.
Exact mass
453.1682 Dacalc.
LogP (octanol/water)
1.21calc.
Topological polar surface area
165.6 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
7calc.
Heavy atoms
31calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.47calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
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(NC2CCCCC2)c2cc[nH]c2n1

c1nc(NC2CCCCC2)c2cc[nH]c2n1

3 rings, 16 atoms.

37 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H302Harmful if swallowed.
  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
  • H411Toxic to aquatic life with long lasting effects.
Precautionary statements (23)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • 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.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • 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.
  • 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.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P391Collect spillage.
  • 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

Apoquel suppliers

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Apoquel price

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

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

HS 2935.90Indicative HS code

Sulphonamides, other

World exports in 2024
$5.64B
−11.0% vs 2023, imports $8.56B
2019 to 2024
Top exporters
  1. Ireland43.1%
  2. China12.0%
  3. India * partner reported9.5%
Top importers
  1. United States23.6%
  2. Slovenia19.1%
  3. Spain11.7%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Apoquel?

Apoquel is a chemical substance with the molecular formula C19H27N5O6S and a molar mass of 453.52 g/mol. Its CAS registry number is 1640292-55-2. The IUPAC name is (E)-but-2-enedioic acid, N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

What is the CAS number of Apoquel?

The CAS registry number of Apoquel is 1640292-55-2.

What is the molecular formula and weight of Apoquel?

The molecular formula of Apoquel is C19H27N5O6S and its molar mass is 453.52 g/mol.

What is Apoquel used for?

Known uses and roles of Apoquel include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Apoquel hazardous?

Apoquel carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes skin irritation, may cause an allergic skin reaction. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Apoquel?

Apoquel is usually classified under HS code 293590 (Sulphonamides, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Apoquel?

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What is the price of Apoquel?

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

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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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