ISDA: 9VO8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUJ

IUPAC Name: ~{N}-[6-[[5-chloranyl-2-[[3-[(dimethylamino)methyl]-1-methyl-indol-5-yl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2ccc3nccnc3c2)nc(Nc2ccc3[nH]ccc3c2)n1

InChI: InChI=1S/C20H15N7/c1-3-16-13(5-7-21-16)11-14(1)26-20-24-8-6-19(27-20)25-15-2-4-17-18(12-15)23-10-9-22-17/h1-12,21H,(H2,24,25,26,27)

InChI Key: BIWCHRGDLBOSSD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H26 Cl N9 O2 S

Molecular weight: 552.051

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[6-[[5-chloranyl-2-[[3-[(dimethylamino)methyl]-1-methyl-indol-5-yl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26ClN9O2S/c1-34(2)13-15-14-35(3)21-8-5-16(11-17(15)21)30-25-29-12-18(26)24(32-25)31-20-7-6-19-22(28-10-9-27-19)23(20)33-38(4,36)37/h5-12,14,33H,13H2,1-4H3,(H2,29,30,31,32)
InChIKey	InChI	1.06	PUJIJSMJHYRXLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1cn(C)c2ccc(Nc3ncc(Cl)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc12
SMILES	CACTVS	3.385	CN(C)Cc1cn(C)c2ccc(Nc3ncc(Cl)c(Nc4ccc5nccnc5c4N[S](C)(=O)=O)n3)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1ccc(c2)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Cl)CN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1ccc(c2)Nc3ncc(c(n3)Nc4ccc5c(c4NS(=O)(=O)C)nccn5)Cl)CN(C)C