CAS 571188-82-4

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Also known as: 571188-82-4, 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylic acid tert-butyl ester, Tert-butyl 4-[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazine-1-carboxylate, Tert-butyl 4-{6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl}piperazine-1-carboxylate, Cid 11157536, Schembl2074567

Molecular Formula

C₂₇H₃₄BrN₇O₃

Molecular Weight

584.5 g/mol

InChI Key

UTSOLZWQDXJQRH-UHFFFAOYSA-N

1 2D Structure

CAS 571188-82-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C27H34BrN7O3/c1-17-20-16-30-25(32-23(20)35(24(36)22(17)28)18-7-5-6-8-18)31-21-10-9-19(15-29-21)33-11-13-34(14-12-33)26(37)38-27(2,3)4/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H,29,30,31,32)

2.1.3 InChI Key

UTSOLZWQDXJQRH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C5CCCC5)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 571188-82-4

2. 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylic Acid Tert-butyl Ester

3. Tert-butyl 4-[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazine-1-carboxylate

4. Tert-butyl 4-{6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl}piperazine-1-carboxylate

5. Cid 11157536

6. Schembl2074567

7. Dtxsid20457133

8. Amy14884

9. Bcp11774

10. Cs-b0335

11. Wxa18882

12. Mfcd09834002

13. Zinc100052671

14. Ac-29046

15. Ds-18869

16. Ft-0697069

17. A869756

18. 1-piperazinecarboxylic Acid,4-[6-[(6-bromo-8-cyclopentyl-7,8-dihydro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-,1,1-dimethylethyl Ester

19. 4-(6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)pyridin-3-yl)piperazine-1-carboxylic Acid Tert-butyl Ester

20. 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-carboxylic Acid Tert-butyl Ester

21. 4-[6-[(6-bromo-8-cyclopentyl-7,8-dihydro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-1-piperazinecarboxylic Acid 1,1-dimethylethyl Ester

22. 6-bromo-8-cyclopentyl-2-[[5-(4-boc-1-piperazinyl)-2-pyridyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7(8h)-one

23. Tert-butyl 4-(6-((6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carbox Ylate

24. Tert-butyl4-(6-((6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₄BrN₇O₃
Molecular Weight	584.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	583.19065 g/mol
Monoisotopic Mass	583.19065 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	911
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