ISDA: 9ZZW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C86

IUPAC Name: 2-({5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl}amino)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1

InChI: InChI=1S/C20H22N6/c1-2-4-16(5-3-1)23-19-10-11-22-20(25-19)24-17-6-8-18(9-7-17)26-14-12-21-13-15-26/h1-11,21H,12-15H2,(H2,22,23,24,25)

InChI Key: BEWQMTFDSZQTFR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H28 Cl N7 O2

Molecular weight: 481.978

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-({5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl}amino)benzamide
OpenEye OEToolkits	3.1.0.0	2-[[5-chloranyl-2-[[4-(4-ethylpiperazin-1-yl)-2-methoxy-phenyl]amino]pyrimidin-4-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN1CCN(CC1)c1ccc(Nc2nc(Nc3ccccc3C(N)=O)c(Cl)cn2)c(OC)c1
InChI	InChI	1.06	InChI=1S/C24H28ClN7O2/c1-3-31-10-12-32(13-11-31)16-8-9-20(21(14-16)34-2)29-24-27-15-18(25)23(30-24)28-19-7-5-4-6-17(19)22(26)33/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,33)(H2,27,28,29,30)
InChIKey	InChI	1.06	OLLSHXMGWMWUKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c(OC)c2
SMILES	CACTVS	3.385	CCN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4C(=O)N)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4C(=O)N)Cl