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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

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Also known as: 2380321-51-5, Pf-07220060, (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, Atirmociclib [usan], S743goj5lj

Molecular Formula

C₂₂H₂₇ClFN₅O₃

Molecular Weight

463.9 g/mol

InChI Key

QYJLBHRAPDJOSO-NVXWUHKLSA-N

FDA UNII

S743GOJ5LJ

1 2D Structure

Atirmociclib

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

QYJLBHRAPDJOSO-NVXWUHKLSA-N

2.1.4 Canonical SMILES

CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)NC4CCOCC4O)F)N=C1C(C)(C)O

2.1.5 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

2.2 Other Identifiers

2.2.1 UNII

S743GOJ5LJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2380321-51-5

2. Pf-07220060

3. (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

4. Atirmociclib

5. Atirmociclib [usan]

6. S743goj5lj

7. Chembl5187755

8. Schembl21522680

9. Cdk4/6-in-6?

10. Bdbm462118

11. Ex-a5365

12. Us10766884, Example A35

13. Us10766884, Example A94

14. Akos040757637

15. At40871

16. Ms-28536

17. Pf 07220060 [who-dd]

18. Hy-139450

19. Cs-0201514

20. Pf07220060

21. (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

22. (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

23. 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-

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇ClFN₅O₃
Molecular Weight	463.9 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	105
Heavy Atom Count	32
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1