ISDA: 9SIW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOA

IUPAC Name: 6-(4-fluorophenyl)-3-piperazin-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: C19 H19 F N6

Molecular weight: 350.393

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19FN6/c20-15-3-1-13(2-4-15)16-17(14-5-7-22-8-6-14)25-19(18(21)24-16)26-11-9-23-10-12-26/h1-8,23H,9-12H2,(H2,21,24)
InChIKey	InChI	1.06	PGLKRJGVUHMMMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(c2ccc(F)cc2)c(nc1N3CCNCC3)c4ccncc4
SMILES	CACTVS	3.385	Nc1nc(c2ccc(F)cc2)c(nc1N3CCNCC3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)N3CCNCC3)c4ccncc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)N3CCNCC3)c4ccncc4)F