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Screening compounds

Atirmociclib

Also known as (3S,4R)-4-((5-Chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)tetrahydro-2H-pyran-3-ol, Atirmociclib (USAN), (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol

CAS 2380321-51-5Formula C22H27ClFN5O3Molar mass 463.94 g/molEC 187-996-1
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Atirmociclib chemical structure, C22H27ClFN5O3, CAS 2380321-51-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2380321-51-5
Formula
C22H27ClFN5O3
Molar mass
463.94 g/mol
EC number
187-996-1
HS code
293499
Category
Screening compounds

What is Atirmociclib?

Plain description, key identifiers and synonyms

Atirmociclib is an orally bioavailable inhibitor of cyclin-dependent kinase 4 (CDK4), with potential antineoplastic activity. Upon administration, atirmociclib selectively inhibits CDK4, which inhibits the phosphorylation of retinoblastoma protein (Rb) early in the G1 phase, prevents CDK-mediated G1-S-phase transition and leads to cell cycle arrest. This suppresses DNA replication and inhibits tumor cell proliferation. CDK4, a serine/threonine kinase, is upregulated in many tumor cell types and plays a key role in the regulation of both cell cycle progression from the G1-phase into the S-phase and tumor cell proliferation.

Atirmociclib is a breast cancer drug candidate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CAS number
2380321-51-5
EC number
187-996-1
Molecular formula
C22H27ClFN5O3
UNII
S743GOJ5LJ
MDL number
MFCD34567737
InChIKey
QYJLBHRAPDJOSO-NVXWUHKLSA-N
InChI
InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
Canonical SMILES
CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(NC4CCOCC4O)ncc3Cl)cc21
Isomeric SMILES
CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)N[C@@H]4CCOC[C@H]4O)F)N=C1C(C)(C)O

Synonyms

  • (3S,4R)-4-((5-Chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)tetrahydro-2H-pyran-3-ol
  • Atirmociclib (USAN)
  • (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
  • CDK4/6-IN-6?
  • US10766884, Example A35
  • US10766884, Example A94
  • US11220494, Example A94
  • US20250084095, Reference Cpd
  • example A94 (US20200354350)
  • (3S,4R)-4-({5-chloro-4-[4-fluoro-2-(2-hydroxypropan-2-yl)-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)oxan-3-ol
  • (3S,4R)-4-({5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-(propan-2-yl)benzimidazol-5-yl]pyrimidin-2-yl}amino)oxan-3-ol
  • (3S,4R)-4-(5-chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-ylamino)tetrahydro-2H-pyran-3-ol
  • (3S,4R)-4-[[5-Chloro-4-[4-fluoro-2-(2-hydroxy-2-propyl)-1-isopropyl-6-benzimidazolyl]-2-pyrimidinyl]amino]tetrahydro-2H-pyran-3-ol
  • D-threo-Pentitol, 1,5-anhydro-3-[[5-chloro-4-[4-fluoro-2-(1-hydroxy-1-methylethyl)-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-2,3-dideoxy-

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
463.94 g/molcalc.
Exact mass
463.1786 Dacalc.
LogP (octanol/water)
3.66calc.
Topological polar surface area
105.3 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
5calc.
Heavy atoms
32calc.
Rings
4calc.
Aromatic rings
3calc.
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, c1cc(-c2ccc3nc[nH]c3c2)nc(NC2CCOCC2)n1

c1cc(-c2ccc3nc[nH]c3c2)nc(NC2CCOCC2)n1

4 rings, 22 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.

Atirmociclib suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Atirmociclib 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

Roles

  • antineoplastic agent
  • pharmaceutical

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 Atirmociclib is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Atirmociclib?

Atirmociclib is an orally bioavailable inhibitor of cyclin-dependent kinase 4 (CDK4), with potential antineoplastic activity.

What is the CAS number of Atirmociclib?

The CAS registry number of Atirmociclib is 2380321-51-5.

What is the molecular formula and weight of Atirmociclib?

The molecular formula of Atirmociclib is C22H27ClFN5O3 and its molar mass is 463.94 g/mol.

What is Atirmociclib used for?

Known uses and roles of Atirmociclib include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent and pharmaceutical.

Is Atirmociclib hazardous?

No GHS hazard classification for Atirmociclib 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 Atirmociclib?

Atirmociclib is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Atirmociclib?

CompoundList lists 2 suppliers of Atirmociclib in China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Atirmociclib?

Suppliers quote Atirmociclib 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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