ISDA: 9WY2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCD

IUPAC Name: 4-oxidanyl-~{N}-(2-phenylpropan-2-yl)-2-pyrazol-1-yl-pyrimidine-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cnc(-n2cccn2)nc1

InChI: InChI=1S/C15H13N5O/c21-14(16-9-12-5-2-1-3-6-12)13-10-17-15(18-11-13)20-8-4-7-19-20/h1-8,10-11H,9H2,(H,16,21)

InChI Key: XNXGYXUWXQZGPB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H17 N5 O2

Molecular weight: 323.349

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-oxidanyl-~{N}-(2-phenylpropan-2-yl)-2-pyrazol-1-yl-pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H17N5O2/c1-17(2,12-7-4-3-5-8-12)21-15(24)13-11-18-16(20-14(13)23)22-10-6-9-19-22/h3-11H,1-2H3,(H,21,24)(H,18,20,23)
InChIKey	InChI	1.06	OWIYRQCICNVJRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(NC(=O)c1cnc(nc1O)n2cccn2)c3ccccc3
SMILES	CACTVS	3.385	CC(C)(NC(=O)c1cnc(nc1O)n2cccn2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ccccc1)NC(=O)c2cnc(nc2O)n3cccn3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ccccc1)NC(=O)c2cnc(nc2O)n3cccn3