A1A65
Summary
| Name: | 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| Formula: | C13 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 246.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(2~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1CCCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-13(2,18)10-4-3-7-17(10)12-9-5-6-14-11(9)15-8-16-12/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | XCKSFBNJMCSRHO-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@@H]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H]1CCCN1c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O |
