Pyrotinib
(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
Molecular Identity
Pyrotinib
(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
PubChem CID: 51039030
2D Structure
Properties
C32H31ClN6O3
Molecular Formula
583.10
Molecular Weight
g/mol
582.2146
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
112
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
960
Complexity
SMILES
Canonical SMILES
SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5CIsomeric SMILES
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]5CCCN5CSynonyms(20)
Pyrotinib1269662-73-8SHR-1258CJN36EQM0H2-Propenamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-3-((2R)-1-methyl-2-pyrrolidinyl)-, (2E)-(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(E)-N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)anilino)-3-cyano-7-ethoxyquinolin-6-yl)-3-((2R)-1-methylpyrrolidin-2-yl)prop-2-enamideRefChem:177879(2E)-N-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-3-((2R)-1-methylpyrrolidin-2-yl)prop-2-enamideSHR1258(R,E)-N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-3-(1-methylpyrrolidin-2-yl)acrylamideGTPL9662SCHEMBL9948753compound 12 [PMID: 28115222]MFCD31630828
Data from PubChem (NCBI)
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