A1A9N
Summary
| Name: | (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol |
| Formula: | C12 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 234.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C(CC)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H18N4O/c1-4-9(12(2,3)17)16-11-8-5-6-13-10(8)14-7-15-11/h5-7,9,17H,4H2,1-3H3,(H2,13,14,15,16)/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | GNZPGGWINUDORD-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](Nc1ncnc2[nH]ccc12)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CC[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](C(C)(C)O)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(C(C)(C)O)Nc1c2cc[nH]c2ncn1 |
