A1PRK
Summary
| Name: | (2S)-1-cyclohexyl-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| Formula: | C16 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 288.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-1-cyclohexyl-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-1-cyclohexyl-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(O)(CC1CCCCC1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C16H24N4O/c1-16(21,9-12-5-3-2-4-6-12)10-18-15-13-7-8-17-14(13)19-11-20-15/h7-8,11-12,21H,2-6,9-10H2,1H3,(H2,17,18,19,20)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | TUAIFEVEBOREEM-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(CNc1ncnc2[nH]ccc12)CC3CCCCC3 |
| SMILES | CACTVS | 3.385 | C[C](O)(CNc1ncnc2[nH]ccc12)CC3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@](CC1CCCCC1)(CNc2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CC1CCCCC1)(CNc2c3cc[nH]c3ncn2)O |
