ISDA: 8RPN

A1H2B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1H2B

IUPAC Name: 3-[4-[[(3~{R})-1-(2-cyanoethanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccn2c(-c3nccc(N[C@@H]4CCCNC4)n3)cnc2c1

InChI: InChI=1S/C16H18N6/c1-2-9-22-13(11-19-15(22)5-1)16-18-8-6-14(21-16)20-12-4-3-7-17-10-12/h1-2,5-6,8-9,11-12,17H,3-4,7,10H2,(H,18,20,21)/t12-/m1/s1

InChI Key: PNBIQZMBMBYVPS-GFCCVEGCSA-N

Physiochemical Descriptor:

Formula: C20 H18 N8 O

Molecular weight: 386.410

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[4-[[(3~{R})-1-(2-cyanoethanoyl)piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18N8O/c21-7-5-19(29)27-9-1-2-15(13-27)25-17-6-8-23-20(26-17)16-11-24-18-4-3-14(10-22)12-28(16)18/h3-4,6,8,11-12,15H,1-2,5,9,13H2,(H,23,25,26)/t15-/m1/s1
InChIKey	InChI	1.06	CXALLYCVSOVOCE-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CC#N)N1CCC[C@H](C1)Nc2ccnc(n2)c3cnc4ccc(cn34)C#N
SMILES	CACTVS	3.385	O=C(CC#N)N1CCC[CH](C1)Nc2ccnc(n2)c3cnc4ccc(cn34)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2ncc(n2cc1C#N)c3nccc(n3)N[C@@H]4CCCN(C4)C(=O)CC#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2ncc(n2cc1C#N)c3nccc(n3)NC4CCCN(C4)C(=O)CC#N

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