A1I07
Summary
| Name: | (2~{R})-2-[5-[3-chloranyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
| Formula: | C30 H33 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 581.125 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[5-[3-chloranyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H33ClN4O4S/c1-4-23-24(21-15-20(27(36)26(31)18(21)2)16-35-12-10-34(3)11-13-35)25-28(32-17-33-29(25)40-23)39-22(30(37)38)14-19-8-6-5-7-9-19/h5-9,15,17,22,36H,4,10-14,16H2,1-3H3,(H,37,38)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | DCMCGGYUUNYUDN-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4cc(CN5CCN(C)CC5)c(O)c(Cl)c4C |
| SMILES | CACTVS | 3.385 | CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4cc(CN5CCN(C)CC5)c(O)c(Cl)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)CN5CCN(CC5)C |
