HKI

N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide

Created:2012-12-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count74
Aromatic Bond Count23
2D diagram of HKI

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Chemical Component Summary

NameN-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
SynonymsNeratinib (HKI-272), bound form
Systematic Name (OpenEye OEToolkits)N-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)butanamide
FormulaC30 H31 Cl N6 O3
Molecular Weight559.059
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C
SMILESCACTVS3.370CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
SMILESOpenEye OEToolkits1.7.6CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4
Canonical SMILESCACTVS3.370 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4
InChIInChI1.03 InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyInChI1.03 MIURWHKJMYMLCP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 44560357