A1BAY
Summary
| Name: | 2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| Formula: | C15 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 274.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(2~{R})-3,3-dimethyl-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)C1N(CCC1(C)C)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | RDZRWLKFTQRCPN-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@@H]1N(CCC1(C)C)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1N(CCC1(C)C)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CCN([C@H]1C(C)(C)O)c2c3cc[nH]c3ncn2)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCN(C1C(C)(C)O)c2c3cc[nH]c3ncn2)C |
