A1A87
Summary
| Name: | (2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| Formula: | C17 H17 N5 O |
| Formal charge: | 0 |
| Formula weight: | 307.35 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(Cc1c[NH]c2ccccc21)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | YCISGHAERYHCIQ-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)C[C@H](CO)Nc3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4ncn3 |
