ISDA: 9VLJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESP

IUPAC Name: ~{N}-[3-[2-[[3-[2-(dimethylamino)ethylsulfamoylmethyl]phenyl]amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1

InChI: InChI=1S/C18H14N4/c1-2-6-13(7-3-1)21-18-19-11-10-17(22-18)15-12-20-16-9-5-4-8-14(15)16/h1-12,20H,(H,19,21,22)

InChI Key: PYSIBTFIVZQGDX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H33 N7 O3 S

Molecular weight: 535.661

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 15

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[2-[[3-[2-(dimethylamino)ethylsulfamoylmethyl]phenyl]amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H33N7O3S/c1-5-26(35)30-21-9-10-22-23(17-34(4)25(22)16-21)24-11-12-28-27(32-24)31-20-8-6-7-19(15-20)18-38(36,37)29-13-14-33(2)3/h6-12,15-17,29H,5,13-14,18H2,1-4H3,(H,30,35)(H,28,31,32)
InChIKey	InChI	1.06	XREJVTUZVIIEDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cccc(C[S](=O)(=O)NCCN(C)C)c4)n3
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cccc(C[S](=O)(=O)NCCN(C)C)c4)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C)C