A1A78
Summary
| Name: | [(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| Formula: | C16 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 288.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},4~{R})-4-~{tert}-butyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)C1CC(CO)N(CC1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C16H24N4O/c1-16(2,3)11-5-7-20(12(8-11)9-21)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,21H,5,7-9H2,1-3H3,(H,17,18,19)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.06 | RDCYKOUDKWSIAX-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)[C@@H]1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C1CCN(C(C1)CO)c2c3cc[nH]c3ncn2 |
