ISDA: 7KHS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WG4

IUPAC Name: N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn2ccc(N3CC[C@]4(CCN(Cc5cncs5)C4)C3)nc2n1

InChI: InChI=1S/C17H20N6S/c1-5-22-8-4-19-16(22)20-15(1)23-7-3-17(12-23)2-6-21(11-17)10-14-9-18-13-24-14/h1,4-5,8-9,13H,2-3,6-7,10-12H2/t17-/m0/s1

InChI Key: VFYNIIYJSVNOLY-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C20 H25 N7 O S

Molecular weight: 411.524

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[5-[[(5~{S})-2-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
InChI	InChI	1.03	InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1
InChIKey	InChI	1.03	RJDUUKXZMXIWIE-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
SMILES	CACTVS	3.385	CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2n1ccn2)N3CCC4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	155804590