A1BAB
Summary
| Name: | (2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| Formula: | C17 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 294.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(Nc1ncnc2[NH]ccc21)C1CCc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H18N4O/c22-9-15(13-6-5-11-3-1-2-4-12(11)13)21-17-14-7-8-18-16(14)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2,(H2,18,19,20,21)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.06 | DFHJOUTVCAZCDX-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCc4ccccc34 |
| SMILES | CACTVS | 3.385 | OC[CH](Nc1ncnc2[nH]ccc12)[CH]3CCc4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CC[C@H]2[C@H](CO)Nc3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CCC2C(CO)Nc3c4cc[nH]c4ncn3 |
