WIR
Summary
| Name: | (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol |
| Formula: | C22 H26 N8 O |
| Formal charge: | 0 |
| Formula weight: | 418.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-1-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1~{H}-inden-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O |
| InChI | InChI | 1.06 | InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | OTFLFRAEUDDJKT-MAUKXSAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cn1nc(Nc2nc(N[CH]3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H]4c5ccccc5C[C@@H]4O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4c5ccccc5CC4O |
