ISDA: 4D3N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SK6

IUPAC Name: 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2cccc(CCc3ccccn3)c2)nc1

InChI: InChI=1S/C20H21N3/c1-3-13-21-18(7-1)11-10-17-6-5-9-20(16-17)23-15-12-19-8-2-4-14-22-19/h1-9,13-14,16,23H,10-12,15H2

InChI Key: MOEHVJUXEZCDKI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H23 N5

Molecular weight: 357.452

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
OpenEye OEToolkits	1.7.6	3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-(2-pyridin-2-ylethylamino)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)cc(c3)C
InChI	InChI	1.03	InChI=1S/C22H23N5/c1-16-10-20(27-22(24)11-16)6-5-17-12-18(15-23)14-21(13-17)26-9-7-19-4-2-3-8-25-19/h2-4,8,10-14,26H,5-7,9H2,1H3,(H2,24,27)
InChIKey	InChI	1.03	MPQMVSXQSZLJJB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N

Chemical Database Mapping