XWA
Summary
| Name: | 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea |
| Formula: | C32 H37 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 567.681 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35) |
| InChIKey | InChI | 1.06 | UYUHRKLITDJEHB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C |
