A1C6Y
Summary
| Name: | 1-((2R,5S)-4-((S)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one |
| Synonyms: | 1-{(2R,5S)-4-[(7M)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl}propan-1-one |
| Formula: | C32 H39 Cl F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 608.149 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{(2R,5S)-4-[(7M)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl}propan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(2~{R},5~{S})-4-[6-chloranyl-7-(1,6-dimethylindazol-7-yl)-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethyl-piperazin-1-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC(=O)N1CC(C)N(CC1C)c1nc(OCC2CCCN2C)nc2c(F)c(c3c(C)ccc4cnn(C)c34)c(Cl)cc21 |
| InChI | InChI | 1.06 | InChI=1S/C32H39ClFN7O2/c1-7-25(42)40-15-20(4)41(16-19(40)3)31-23-13-24(33)27(26-18(2)10-11-21-14-35-39(6)30(21)26)28(34)29(23)36-32(37-31)43-17-22-9-8-12-38(22)5/h10-11,13-14,19-20,22H,7-9,12,15-17H2,1-6H3/t19-,20+,22+/m1/s1 |
| InChIKey | InChI | 1.06 | AWNCQQFJAVMYPG-URVUXULASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5c(C)ccc6cnn(C)c56 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH](C)N(C[CH]1C)c2nc(OC[CH]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5c(C)ccc6cnn(C)c56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1C[C@@H](N(C[C@H]1C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(ccc6c5n(nc6)C)C)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC(N(CC1C)c2c3cc(c(c(c3nc(n2)OCC4CCCN4C)F)c5c(ccc6c5n(nc6)C)C)Cl)C |
