ISDA: 9NU0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B1R

IUPAC Name: (6M)-6-[2-chloro-4-(cyclopropylmethoxy)phenyl]-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ncncc2cc1-c1ccc(OCC2CC2)cc1

InChI: InChI=1S/C17H15N3O2/c21-17-15(7-13-8-18-10-19-16(13)20-17)12-3-5-14(6-4-12)22-9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H,18,19,20,21)

InChI Key: CLKWNPHHODDLQK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 Cl N4 O2

Molecular weight: 370.833

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6M)-6-[2-chloro-4-(cyclopropylmethoxy)phenyl]-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	3.1.0.0	6-[2-chloranyl-4-(cyclopropylmethoxy)phenyl]-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(OCC2CC2)ccc1C1=Cc2cnc(nc2N(C)C1=O)NC
InChI	InChI	1.06	InChI=1S/C19H19ClN4O2/c1-21-19-22-9-12-7-15(18(25)24(2)17(12)23-19)14-6-5-13(8-16(14)20)26-10-11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,21,22,23)
InChIKey	InChI	1.06	GBHDFIGBTOIFAR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ncc2C=C(C(=O)N(C)c2n1)c3ccc(OCC4CC4)cc3Cl
SMILES	CACTVS	3.385	CNc1ncc2C=C(C(=O)N(C)c2n1)c3ccc(OCC4CC4)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)OCC4CC4)C
SMILES	OpenEye OEToolkits	3.1.0.0	CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)OCC4CC4)C