ISDA: 9VO9

A1EUK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUK

IUPAC Name: ~{N}-[6-[[5-bromanyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-~{N}-methyl-methanesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2ccc3nccnc3c2)nc(Nc2ccc3c(c2)CNCC3)n1

InChI: InChI=1S/C21H19N7/c1-2-16(11-15-13-22-7-5-14(1)15)27-21-25-8-6-20(28-21)26-17-3-4-18-19(12-17)24-10-9-23-18/h1-4,6,8-12,22H,5,7,13H2,(H2,25,26,27,28)

InChI Key: NFNVBILGYNEZHH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 Br N8 O2 S

Molecular weight: 569.477

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[6-[[5-bromanyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25BrN8O2S/c1-32-11-8-15-4-5-17(12-16(15)14-32)29-24-28-13-18(25)23(31-24)30-20-7-6-19-21(27-10-9-26-19)22(20)33(2)36(3,34)35/h4-7,9-10,12-13H,8,11,14H2,1-3H3,(H2,28,29,30,31)
InChIKey	InChI	1.06	SDOJMAIZMYVYCJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCc2ccc(Nc3ncc(Br)c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n3)cc2C1
SMILES	CACTVS	3.385	CN1CCc2ccc(Nc3ncc(Br)c(Nc4ccc5nccnc5c4N(C)[S](C)(=O)=O)n3)cc2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCc2ccc(cc2C1)Nc3ncc(c(n3)Nc4ccc5c(c4N(C)S(=O)(=O)C)nccn5)Br
SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2ccc(cc2C1)Nc3ncc(c(n3)Nc4ccc5c(c4N(C)S(=O)(=O)C)nccn5)Br

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