A1PR8
Summary
| Name: | (2S)-2-cyclobutyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]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 | (2S)-2-cyclobutyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-cyclobutyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(O)(CNc1ncnc2[NH]ccc21)C1CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-13(18,9-3-2-4-9)7-15-12-10-5-6-14-11(10)16-8-17-12/h5-6,8-9,18H,2-4,7H2,1H3,(H2,14,15,16,17)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | DSEODSWEQLEUKM-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(CNc1ncnc2[nH]ccc12)C3CCC3 |
| SMILES | CACTVS | 3.385 | C[C](O)(CNc1ncnc2[nH]ccc12)C3CCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@](CNc1c2cc[nH]c2ncn1)(C3CCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CNc1c2cc[nH]c2ncn1)(C3CCC3)O |
