Structural Complex
Chemical ID: A1DEQ
IUPAC Name: (1R,3S)-3-{3-[(1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl bicyclo[1.1.1]pentan-1-ylcarbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC12CC(C1)C2)O[C@@H]1CC[C@H](c2cc(Nc3nccc(=O)[nH]3)n[nH]2)C1
InChI: InChI=1S/C18H22N6O3/c25-15-3-4-19-16(21-15)20-14-6-13(23-24-14)11-1-2-12(5-11)27-17(26)22-18-7-10(8-18)9-18/h3-4,6,10-12H,1-2,5,7-9H2,(H,22,26)(H3,19,20,21,23,24,25)/t10-,11-,12+,18-/m0/s1
InChI Key: VAZOBBKJBOZQTH-JKCQUFRZSA-N
Physiochemical Descriptor:
Formula: C19 H24 N6 O3
Molecular weight: 384.432
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 6
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,3S)-3-{3-[(1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl bicyclo[1.1.1]pentan-1-ylcarbamate
OpenEye OEToolkits 3.1.0.0 [(1~{R},3~{S})-3-[3-[(1-methyl-6-oxidanylidene-pyrimidin-2-yl)amino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-(1-bicyclo[1.1.1]pentanyl)carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC12CC(C1)C2)OC1CCC(C1)c1cc(NC2=NC=CC(=O)N2C)n[NH]1
InChI InChI 1.06 InChI=1S/C19H24N6O3/c1-25-16(26)4-5-20-17(25)21-15-7-14(23-24-15)12-2-3-13(6-12)28-18(27)22-19-8-11(9-19)10-19/h4-5,7,11-13H,2-3,6,8-10H2,1H3,(H,22,27)(H2,20,21,23,24)/t11-,12-,13+,19-/m0/s1
InChIKey InChI 1.06 NOGOLICMEOVEJN-NSAWSLCGSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)C=CN=C1Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC45CC(C4)C5
SMILES CACTVS 3.385 CN1C(=O)C=CN=C1Nc2cc([nH]n2)[CH]3CC[CH](C3)OC(=O)NC45CC(C4)C5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1C(=O)C=CN=C1Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC45CC(C4)C5
SMILES OpenEye OEToolkits 3.1.0.0 CN1C(=O)C=CN=C1Nc2cc([nH]n2)C3CCC(C3)OC(=O)NC45CC(C4)C5
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