A1BA8
Summary
| Name: | 2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol |
| Formula: | C17 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 300.399 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(1~{S},3~{a}~{R},7~{a}~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-1-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1C2CCCCC2CN1c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | CKLMMABFHPKRCJ-OBJOEFQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@@H]1[C@H]2CCCC[C@H]2CN1c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1[CH]2CCCC[CH]2CN1c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H]1[C@H]2CCCC[C@H]2CN1c3c4cc[nH]c4ncn3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C1C2CCCCC2CN1c3c4cc[nH]c4ncn3)O |
