ISDA: 9SIV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JN9

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nccnc2-c2ccncc2)cc1

InChI: InChI=1S/C15H11N3/c1-2-4-12(5-3-1)14-15(18-11-10-17-14)13-6-8-16-9-7-13/h1-11H

InChI Key: XIJVVOGATVNHKD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 F N4

Molecular weight: 266.273

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H11FN4/c16-12-3-1-10(2-4-12)15-14(19-9-13(17)20-15)11-5-7-18-8-6-11/h1-9H,(H2,17,20)
InChIKey	InChI	1.06	SDOMWFXDRIPZDC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cnc(c2ccncc2)c(n1)c3ccc(F)cc3
SMILES	CACTVS	3.385	Nc1cnc(c2ccncc2)c(n1)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(ncc(n2)N)c3ccncc3)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(ncc(n2)N)c3ccncc3)F