ISDA: 31ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KC9

IUPAC Name: 4-[8-[[(3~{S})-piperidin-3-yl]amino]imidazo[1,2-a]pyridin-6-yl]benzenecarbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(N[C@H]3CCCNC3)c3nccn3c2)cc1

InChI: InChI=1S/C18H20N4/c1-2-5-14(6-3-1)15-11-17(18-20-9-10-22(18)13-15)21-16-7-4-8-19-12-16/h1-3,5-6,9-11,13,16,19,21H,4,7-8,12H2/t16-/m0/s1

InChI Key: ANSKRKUHTRHSSX-INIZCTEOSA-N

Physiochemical Descriptor:

Formula: C19 H19 N5

Molecular weight: 317.388

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[8-[[(3~{S})-piperidin-3-yl]amino]imidazo[1,2-a]pyridin-6-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N5/c20-11-14-3-5-15(6-4-14)16-10-18(19-22-8-9-24(19)13-16)23-17-2-1-7-21-12-17/h3-6,8-10,13,17,21,23H,1-2,7,12H2/t17-/m0/s1
InChIKey	InChI	1.06	UOXKWAOIRXHSBN-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1ccc(cc1)c2cn3ccnc3c(N[C@H]4CCCNC4)c2
SMILES	CACTVS	3.385	N#Cc1ccc(cc1)c2cn3ccnc3c(N[CH]4CCCNC4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)c2cc(c3nccn3c2)N[C@H]4CCCNC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)c2cc(c3nccn3c2)NC4CCCNC4