ISDA: 9NTR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B1F

IUPAC Name: 3-{[(6M)-6-(2-chloro-4-methoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}-N,N-dimethylbenzene-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2nc(Nc3ccccc3)ncc2cc1-c1ccccc1

InChI: InChI=1S/C19H14N4O/c24-18-16(13-7-3-1-4-8-13)11-14-12-20-19(23-17(14)22-18)21-15-9-5-2-6-10-15/h1-12H,(H2,20,21,22,23,24)

InChI Key: ZUGYFKYNNBPKKZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H22 Cl N5 O4 S

Molecular weight: 499.970

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-{[(6M)-6-(2-chloro-4-methoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}-N,N-dimethylbenzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	3-[[6-(2-chloranyl-4-methoxy-phenyl)-8-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)S(=O)(=O)c1cccc(c1)Nc1ncc2C=C(C(=O)N(C)c2n1)c1ccc(OC)cc1Cl
InChI	InChI	1.06	InChI=1S/C23H22ClN5O4S/c1-28(2)34(31,32)17-7-5-6-15(11-17)26-23-25-13-14-10-19(22(30)29(3)21(14)27-23)18-9-8-16(33-4)12-20(18)24/h5-13H,1-4H3,(H,25,26,27)
InChIKey	InChI	1.06	HWGZEMVDHJAYHW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N(C)C)nc3N(C)C2=O
SMILES	CACTVS	3.385	COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N(C)C)nc3N(C)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N(C)C)C=C(C1=O)c4ccc(cc4Cl)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CN1c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N(C)C)C=C(C1=O)c4ccc(cc4Cl)OC