ISDA: 9H47

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IR9

IUPAC Name: 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2cnc(Nc3ccccc3)nc2n1-c1ccccc1

InChI: InChI=1S/C19H14N4O/c24-17-12-11-14-13-20-19(21-15-7-3-1-4-8-15)22-18(14)23(17)16-9-5-2-6-10-16/h1-13H,(H,20,21,22)

InChI Key: OXTHRQJHLPWQTD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H26 N6 O

Molecular weight: 414.503

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
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