T4L
Summary
| Name: | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol |
| Formula: | C19 H28 N8 O |
| Formal charge: | 0 |
| Formula weight: | 384.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-cyclohexyl-2-[[4-[(5-propan-2-yl-1~{H}-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3[NH]ncc23)n[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | ISQKTZJQIVTQSH-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1[nH]nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc4[nH]ncc24)c1 |
| SMILES | CACTVS | 3.385 | CC(C)c1[nH]nc(Nc2nc(N[CH](CO)C3CCCCC3)nc4[nH]ncc24)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)N[C@@H](CO)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)NC(CO)C4CCCCC4 |
