A1BA5
Summary
| Name: | 2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol |
| Formula: | C15 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 272.346 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(1~{S},2~{R},5~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1C2CCC2CN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C15H20N4O/c1-15(2,20)12-10-4-3-9(10)7-19(12)14-11-5-6-16-13(11)17-8-18-14/h5-6,8-10,12,20H,3-4,7H2,1-2H3,(H,16,17,18)/t9-,10-,12+/m0/s1 |
| InChIKey | InChI | 1.06 | NIDXNUVBYCLADQ-JBLDHEPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@H]1[C@H]2CC[C@H]2CN1c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1[CH]2CC[CH]2CN1c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@H]1[C@H]2CC[C@H]2CN1c3c4cc[nH]c4ncn3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C1C2CCC2CN1c3c4cc[nH]c4ncn3)O |
