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Summary Geometry Related PDB entries

A1IR9

Summary

Name:	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one
Formula:	C24 H26 N6 O
Formal charge:	0
Formula weight:	414.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H26N6O/c1-28(2)15-16-29(3)20-12-10-19(11-13-20)26-24-25-17-18-9-14-22(31)30(23(18)27-24)21-7-5-4-6-8-21/h4-14,17H,15-16H2,1-3H3,(H,25,26,27)
InChIKey	InChI	1.06	VJLAERWTEIKYGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCN(C)c1ccc(Nc2ncc3C=CC(=O)N(c4ccccc4)c3n2)cc1
SMILES	CACTVS	3.385	CN(C)CCN(C)c1ccc(Nc2ncc3C=CC(=O)N(c4ccccc4)c3n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCN(C)c1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C=C3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCN(C)c1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C=C3)c4ccccc4

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