ISDA: 9TPD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JW7

IUPAC Name: 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-6-piperazin-1-yl-quinoline-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc3ccc(N4CCNCC4)cc23)cc1

InChI: InChI=1S/C19H20N4/c1-2-4-15(5-3-1)22-19-8-9-21-18-7-6-16(14-17(18)19)23-12-10-20-11-13-23/h1-9,14,20H,10-13H2,(H,21,22)

InChI Key: DLYCSKAMNGEEFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 Cl F N5

Molecular weight: 381.834

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-6-piperazin-1-yl-quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17ClFN5/c21-17-9-14(1-3-18(17)22)26-20-13(11-23)12-25-19-4-2-15(10-16(19)20)27-7-5-24-6-8-27/h1-4,9-10,12,24H,5-8H2,(H,25,26)
InChIKey	InChI	1.06	GCRQSWUQJQFYBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Nc2c(cnc3ccc(cc23)N4CCNCC4)C#N)cc1Cl
SMILES	CACTVS	3.385	Fc1ccc(Nc2c(cnc3ccc(cc23)N4CCNCC4)C#N)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Nc2c3cc(ccc3ncc2C#N)N4CCNCC4)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Nc2c3cc(ccc3ncc2C#N)N4CCNCC4)Cl)F