A1DEQ
Summary
| 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 |
| Formula: | C19 H24 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 384.432 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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 |
