862
Summary
| Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| Formula: | C23 H25 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 459.504 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-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/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | DMPCFHLMZNTFEB-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N |
