ISDA: 9H42

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IR8

IUPAC Name: 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-5-ethyl-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: C26 H30 N6 O

Molecular weight: 442.556

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]amino]-5-ethyl-8-phenyl-pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H30N6O/c1-5-19-17-24(33)32(22-9-7-6-8-10-22)25-23(19)18-27-26(29-25)28-20-11-13-21(14-12-20)31(4)16-15-30(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,27,28,29)
InChIKey	InChI	1.06	HEAICLUQPDPZTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC1=CC(=O)N(c2ccccc2)c3nc(Nc4ccc(cc4)N(C)CCN(C)C)ncc13
SMILES	CACTVS	3.385	CCC1=CC(=O)N(c2ccccc2)c3nc(Nc4ccc(cc4)N(C)CCN(C)C)ncc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=CC(=O)N(c2c1cnc(n2)Nc3ccc(cc3)N(C)CCN(C)C)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CCC1=CC(=O)N(c2c1cnc(n2)Nc3ccc(cc3)N(C)CCN(C)C)c4ccccc4