UYD
Summary
| Name: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol |
| Formula: | C21 H26 N8 O |
| Formal charge: | 0 |
| Formula weight: | 406.484 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Nc3nc(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | MOLGZLFXZJMRCB-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cn1nc(Nc2nc(N[CH](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](CO)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(CO)c4ccccc4 |
