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Screening compounds

Tagtociclib (hydrate)

Also known as Tagtociclib hydrate, (1R,3S)-3-[3-(y([3-(Methoxymethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl)amino)-1H-pyrazol-5-yl]cyclopentyl propan-2-ylcarbamate monohydrate, Tagtociclib monohydrate

CAS 2733575-91-0Formula C19H30N6O5Molar mass 422.49 g/mol
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Tagtociclib (hydrate) chemical structure, C19H30N6O5, CAS 2733575-91-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2733575-91-0
Formula
C19H30N6O5
Molar mass
422.49 g/mol
HS code
293319
Category
Screening compounds

What is Tagtociclib (hydrate)?

Plain description, key identifiers and synonyms

Tagtociclib (hydrate) is a chemical substance with the molecular formula C19H30N6O5 and a molar mass of 422.49 g/mol. Its CAS registry number is 2733575-91-0. The IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate, hydrate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate, hydrate
CAS number
2733575-91-0
Molecular formula
C19H30N6O5
UNII
HD11MX21BT
InChIKey
CFGMPDNYFGKCIR-DSHXVJGRSA-N
InChI
InChI=1S/C19H28N6O4.H2O/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3;/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26);1H2/t12-,14+;/m0./s1
Canonical SMILES
COCc1cc(C(=O)Nc2cc(C3CCC(OC(=O)NC(C)C)C3)[nH]n2)n(C)n1.O
Isomeric SMILES
CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)C3=CC(=NN3C)COC.O

Synonyms

  • Tagtociclib hydrate
  • (1R,3S)-3-[3-(y([3-(Methoxymethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl)amino)-1H-pyrazol-5-yl]cyclopentyl propan-2-ylcarbamate monohydrate
  • Tagtociclib monohydrate
  • Tegtociclib monohydrate
  • pf-07104091 Monohydrate
  • Carbamic acid, N-(1-methylethyl)-, (1R,3S)-3-[5-[[[3-(methoxymethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl]amino]-1H-pyrazol-3-yl]cyclopentyl ester, hydrate (1:1)

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
422.49 g/molcalc.
Exact mass
422.2278 Dacalc.
LogP (octanol/water)
1.49calc.
Topological polar surface area
154.7 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
7calc.
Heavy atoms
30calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
2calc.
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, O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccn[nH]1

O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccn[nH]1

3 rings, 18 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Tagtociclib (hydrate) suppliers

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Tagtociclib (hydrate) 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 Tagtociclib (hydrate) is traded under.

HS 2933.19Indicative HS code

Compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the…

World exports in 2024
$3.44B
−22.6% vs 2023, imports $6.66B
2019 to 2024
Top exporters
  1. China21.6%
  2. Switzerland * partner reported20.5%
  3. Germany19.0%
Top importers
  1. Slovenia38.4%
  2. Portugal14.1%
  3. Brazil13.0%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Tagtociclib (hydrate), based on the data on this page

What is Tagtociclib (hydrate)?

Tagtociclib (hydrate) is a chemical substance with the molecular formula C19H30N6O5 and a molar mass of 422.49 g/mol. Its CAS registry number is 2733575-91-0. The IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate, hydrate.

What is the CAS number of Tagtociclib (hydrate)?

The CAS registry number of Tagtociclib (hydrate) is 2733575-91-0.

What is the molecular formula and weight of Tagtociclib (hydrate)?

The molecular formula of Tagtociclib (hydrate) is C19H30N6O5 and its molar mass is 422.49 g/mol.

What is Tagtociclib (hydrate) used for?

Known uses and roles of Tagtociclib (hydrate) include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Tagtociclib (hydrate) hazardous?

No GHS hazard classification for Tagtociclib (hydrate) is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Tagtociclib (hydrate)?

Tagtociclib (hydrate) is usually classified under HS code 293319 (Compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Tagtociclib (hydrate)?

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What is the price of Tagtociclib (hydrate)?

Suppliers quote Tagtociclib (hydrate) 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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