YP5
Summary
| Name: | (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone |
| Formula: | C21 H23 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 398.886 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone |
| OpenEye OEToolkits | 2.0.7 | [2-[[(2~{R})-5-chloranyl-2,3-dihydro-1~{H}-inden-2-yl]amino]pyrimidin-5-yl]-(6-methyl-6-oxidanyl-1-azaspiro[3.3]heptan-1-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC21CC(C)(O)C2 |
| InChI | InChI | 1.06 | InChI=1S/C21H23ClN4O2/c1-20(28)11-21(12-20)4-5-26(21)18(27)15-9-23-19(24-10-15)25-17-7-13-2-3-16(22)6-14(13)8-17/h2-3,6,9-10,17,28H,4-5,7-8,11-12H2,1H3,(H,23,24,25)/t17-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | FMXQAKFCTVPOGB-DZFGPLHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(O)C[C@@]2(CCN2C(=O)c3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1 |
| SMILES | CACTVS | 3.385 | C[C]1(O)C[C]2(CCN2C(=O)c3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)N[C@@H]4Cc5ccc(cc5C4)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)NC4Cc5ccc(cc5C4)Cl)O |
