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ACTIVE PHARMA INGREDIENTS

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Also known as: 1269662-73-8, Shr-1258, Cjn36eqm0h, Shr1258, 1269662-73-8 (free base), (r,e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-3-(1-methylpyrrolidin-2-yl)acrylamide

Molecular Formula

C₃₂H₃₁ClN₆O₃

Molecular Weight

583.1 g/mol

InChI Key

SADXACCFNXBCFY-IYNHSRRRSA-N

FDA UNII

CJN36EQM0H

Pyrotinib is an orally bioavailable, dual kinase inhibitor of the epidermal growth factor receptor (EGFR or HER-1) and the human epidermal growth factor receptor 2 (ErbB2 or HER-2), with potential antineoplastic activity. Upon oral administration, pyrotinib binds to and inhibits both EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumor cells. EGFR and HER2 are receptor tyrosine kinases that are upregulated in various tumor cell types and play major roles in tumor cell proliferation and tumor vascularization.

1 2D Structure

Pyrotinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

2.1.2 InChI

InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1

2.1.3 InChI Key

SADXACCFNXBCFY-IYNHSRRRSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5C

2.1.5 Isomeric SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/[C@H]5CCCN5C

2.2 Other Identifiers

2.2.1 UNII

CJN36EQM0H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1269662-73-8

2. Shr-1258

3. Cjn36eqm0h

4. Shr1258

5. 1269662-73-8 (free Base)

6. (r,e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-3-(1-methylpyrrolidin-2-yl)acrylamide

7. 2-propenamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-3-((2r)-1-methyl-2-pyrrolidinyl)-, (2e)-

8. Pyrotinib Racemate

9. (e)-n-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2r)-1-methylpyrrolidin-2-yl]prop-2-enamide

10. Unii-cjn36eqm0h

11. Airuini

12. 1246089-97-3

13. Pyrotinib(shr-1258)

14. Pyrotinib [who-dd]

15. Gtpl9662

16. Schembl9948753

17. Chembl3647420

18. Bdbm139991

19. Bcp29458

20. Wzb08997

21. S8852

22. Cs-7940

23. Db14993

24. Compound 12 [pmid: 28115222]

25. Hy-104065

26. 4679b

27. A17068

28. Us8901140, 5

29. Shr-1258; Shr1258; Shr 1258

30. Q27275495

31. (e)-n-[4-[[3-chloro-4-(2-pyridylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(2r)-1-methylpyrrolidin-2-yl]prop-2-enamide

2.4 Create Date

2011-04-25

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₁ClN₆O₃
Molecular Weight	583.1 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	582.2146166 g/mol
Monoisotopic Mass	582.2146166 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	960
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1