ISDA: 9YFU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CWB

IUPAC Name: N-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ncccn1)c1ccc(NCc2ccncc2)nc1

InChI: InChI=1S/C15H14N6O2S/c22-24(23,21-15-17-6-1-7-18-15)13-2-3-14(20-11-13)19-10-12-4-8-16-9-5-12/h1-9,11H,10H2,(H,19,20)(H,17,18,21)

InChI Key: MECDUGNWSFGFHF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 Cl F2 N6 O2 S

Molecular weight: 454.881

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide
OpenEye OEToolkits	3.1.0.0	6-[[3,5-bis(fluoranyl)pyridin-4-yl]methylamino]-~{N}-(5-chloranyl-4,6-dimethyl-pyrimidin-2-yl)-2-methyl-pyridine-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Nc1nc(C)c(Cl)c(C)n1)c1ccc(NCc2c(F)cncc2F)nc1C
InChI	InChI	1.06	InChI=1S/C18H17ClF2N6O2S/c1-9-15(30(28,29)27-18-25-10(2)17(19)11(3)26-18)4-5-16(24-9)23-6-12-13(20)7-22-8-14(12)21/h4-5,7-8H,6H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKey	InChI	1.06	DGHNRLUPLTVNCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl
SMILES	CACTVS	3.385	Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc(n1)NCc2c(cncc2F)F)S(=O)(=O)Nc3nc(c(c(n3)C)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc(n1)NCc2c(cncc2F)F)S(=O)(=O)Nc3nc(c(c(n3)C)Cl)C