ISDA: 9Q3L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNS

IUPAC Name: 6-bromo-N~4~-cyclohexyl-N~2~-(3,4-difluorophenyl)quinazoline-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2nc(NC3CCCCC3)c3ccccc3n2)cc1

InChI: InChI=1S/C20H22N4/c1-3-9-15(10-4-1)21-19-17-13-7-8-14-18(17)23-20(24-19)22-16-11-5-2-6-12-16/h2,5-8,11-15H,1,3-4,9-10H2,(H2,21,22,23,24)

InChI Key: DOLOWEYJQGLHNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 Br F2 N4

Molecular weight: 433.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-bromo-N~4~-cyclohexyl-N~2~-(3,4-difluorophenyl)quinazoline-2,4-diamine
OpenEye OEToolkits	3.1.0.0	~{N}2-[3,4-bis(fluoranyl)phenyl]-6-bromanyl-~{N}4-cyclohexyl-quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1F)Nc1nc2ccc(Br)cc2c(NC2CCCCC2)n1
InChI	InChI	1.06	InChI=1S/C20H19BrF2N4/c21-12-6-9-18-15(10-12)19(24-13-4-2-1-3-5-13)27-20(26-18)25-14-7-8-16(22)17(23)11-14/h6-11,13H,1-5H2,(H2,24,25,26,27)
InChIKey	InChI	1.06	XPSOVAYWMLKDBS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Nc2nc(NC3CCCCC3)c4cc(Br)ccc4n2)cc1F
SMILES	CACTVS	3.385	Fc1ccc(Nc2nc(NC3CCCCC3)c4cc(Br)ccc4n2)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Nc2nc3ccc(cc3c(n2)NC4CCCCC4)Br)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Nc2nc3ccc(cc3c(n2)NC4CCCCC4)Br)F)F