ISDA: 9SIZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOD

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ncc(NC3CCNCC3)nc2-c2ccncc2)cc1

InChI: InChI=1S/C20H21N5/c1-2-4-15(5-3-1)19-20(16-6-10-21-11-7-16)25-18(14-23-19)24-17-8-12-22-13-9-17/h1-7,10-11,14,17,22H,8-9,12-13H2,(H,24,25)

InChI Key: AHOJZEHQTLZQGW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 F N6

Molecular weight: 364.419

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21FN6/c21-15-3-1-13(2-4-15)17-18(14-5-9-23-10-6-14)27-20(19(22)26-17)25-16-7-11-24-12-8-16/h1-6,9-10,16,24H,7-8,11-12H2,(H2,22,26)(H,25,27)
InChIKey	InChI	1.06	VAMQAOQVFCTTFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(c2ccc(F)cc2)c(nc1NC3CCNCC3)c4ccncc4
SMILES	CACTVS	3.385	Nc1nc(c2ccc(F)cc2)c(nc1NC3CCNCC3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)NC3CCNCC3)c4ccncc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(nc(c(n2)N)NC3CCNCC3)c4ccncc4)F