CAS 1374639-77-6

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Chemistry

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Also known as: 1374639-77-6, (2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)methanol, D9wk53597v, Mfcd29072793, 2-chloro-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidine-6-methanol, 2-chloro-7-cyclopentyl-7h-pyrrolo(2,3-d)pyrimidine-6-methanol

Molecular Formula

C₁₂H₁₄ClN₃O

Molecular Weight

251.71 g/mol

InChI Key

ADHCEFBFOBDYEC-UHFFFAOYSA-N

FDA UNII

D9WK53597V

1 2D Structure

CAS 1374639-77-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)methanol

2.1.2 InChI

InChI=1S/C12H14ClN3O/c13-12-14-6-8-5-10(7-17)16(11(8)15-12)9-3-1-2-4-9/h5-6,9,17H,1-4,7H2

2.1.3 InChI Key

ADHCEFBFOBDYEC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(C1)N2C(=CC3=CN=C(N=C32)Cl)CO

2.2 Other Identifiers

2.2.1 UNII

D9WK53597V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1374639-77-6

2. (2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)methanol

3. D9wk53597v

4. Mfcd29072793

5. 2-chloro-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidine-6-methanol

6. 2-chloro-7-cyclopentyl-7h-pyrrolo(2,3-d)pyrimidine-6-methanol

7. 7h-pyrrolo(2,3-d)pyrimidine-6-methanol, 2-chloro-7-cyclopentyl-

8. (2-chloro-7-cyclopentyl-7h-pyrrolo(2,3-d)pyrimidin-6-yl)methanol

9. 2-chloro-7-cyclopentyl-6-(hydroxymethyl)-7h-pyrrolo[2,3-d]pyrimidine

10. 7h-pyrrolo[2,3-d]pyrimidine-6-methanol, 2-chloro-7-cyclopentyl-

11. Unii-d9wk53597v

12. Schembl2685547

13. Dtxsid401182940

14. Amy12433

15. Bcp15719

16. Cs-b1534

17. Zec63977

18. Akos030524226

19. Zinc168659435

20. Ab86651

21. Ac-31321

22. Ds-19945

23. Sy061056

24. Db-104507

25. F53306

26. (2-chloro-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-methanol

27. 7h-pyrrolo[2,3-d]pyrimidine-6-methanol, 2-chloro-7-cyclopentyl

2.4 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄ClN₃O
Molecular Weight	251.71 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	251.0825398 g/mol
Monoisotopic Mass	251.0825398 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1