ISDA: 9SJ0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOE

IUPAC Name: ~{N}2-(2-azanylethyl)-5-(4-fluorophenyl)-6-pyridin-4-yl-pyrazine-2,3-diamine

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: C17 H17 F N6

Molecular weight: 324.355

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}2-(2-azanylethyl)-5-(4-fluorophenyl)-6-pyridin-4-yl-pyrazine-2,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H17FN6/c18-13-3-1-11(2-4-13)14-15(12-5-8-21-9-6-12)24-17(16(20)23-14)22-10-7-19/h1-6,8-9H,7,10,19H2,(H2,20,23)(H,22,24)
InChIKey	InChI	1.06	IATZFOMFYUTUNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCNc1nc(c2ccncc2)c(nc1N)c3ccc(F)cc3
SMILES	CACTVS	3.385	NCCNc1nc(c2ccncc2)c(nc1N)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)NCCN)c3ccncc3)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)NCCN)c3ccncc3)F