ISDA: 9SIX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOB

IUPAC Name: 6-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-5-pyridin-4-yl-pyrazin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ncc(N3CCNCC3)nc2-c2ccncc2)cc1

InChI: InChI=1S/C19H19N5/c1-2-4-15(5-3-1)18-19(16-6-8-20-9-7-16)23-17(14-22-18)24-12-10-21-11-13-24/h1-9,14,21H,10-13H2

InChI Key: WYYVNXWCTHTGBQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 F N6

Molecular weight: 364.419

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-5-pyridin-4-yl-pyrazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21FN6/c1-26-10-12-27(13-11-26)20-19(22)24-17(14-2-4-16(21)5-3-14)18(25-20)15-6-8-23-9-7-15/h2-9H,10-13H2,1H3,(H2,22,24)
InChIKey	InChI	1.06	CDOMUULHCBFQCB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2nc(c3ccncc3)c(nc2N)c4ccc(F)cc4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2nc(c3ccncc3)c(nc2N)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2c(nc(c(n2)c3ccncc3)c4ccc(cc4)F)N
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2c(nc(c(n2)c3ccncc3)c4ccc(cc4)F)N