2GI
Summary
| Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| Formula: | C23 H27 N9 O |
| Formal charge: | 0 |
| Formula weight: | 445.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | DQBPZDXMZGPVRU-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N |
