Atirmociclib monohydrate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H27ClFN5O3.H2O
Molecular Weight	481.948
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC(C)N1C2=CC(=CC(F)=C2N=C1C(C)(C)O)C3=NC(N[C@@H]4CCOC[C@H]4O)=NC=C3Cl

InChI

InChIKey=APWIMVKATVPBSS-SSPJITILSA-N

InChI=1S/C22H27ClFN5O3.H2O/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);1H2/t15-,17-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C22H27ClFN5O3
Molecular Weight	463.933
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 07:05:00 GMT 2025` Edited by `admin` on `Wed Apr 02 07:05:00 GMT 2025`
Record UNII	A06A1Y07B7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PF-07220060 MONOHYDRATE

Preferred Name

English

Atirmociclib monohydrate

Common Name

English

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-, hydrate (1:1)

Systematic Name

English

PF07220060 MONOHYDRATE

Code

English

(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 monohydrate

Systematic Name

English

Code System Code Type Description

FDA UNII

A06A1Y07B7