A1LW9
Summary
| Name: | ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide |
| Formula: | C25 H24 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 472.562 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H24N6O2S/c1-4-20(32)29-17-7-5-15(6-8-17)12-31-25-21(24(26)27-13-28-25)22(30-31)19-11-16-9-14(2)10-18(33-3)23(16)34-19/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H2,26,27,28) |
| InChIKey | InChI | 1.06 | ZOBPPKHZWZENPR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)Cn2c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)Cn2c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N |
