A1C60
Summary
| Name: | 4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazoline-6-carbonitrile |
| Synonyms: | (7P)-7-(1,6-dimethyl-1H-indazol-7-yl)-4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazoline-6-carbonitrile |
| Formula: | C33 H39 F N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 598.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7P)-7-(1,6-dimethyl-1H-indazol-7-yl)-4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazoline-6-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 7-(1,6-dimethylindazol-7-yl)-4-[(2~{S},5~{R})-2,5-dimethyl-4-propanoyl-piperazin-1-yl]-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]quinazoline-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC(=O)N1CC(C)N(CC1C)c1nc(OCC2CCCN2C)nc2c1cc(C#N)c(c1c(C)ccc3cnn(C)c13)c2F |
| InChI | InChI | 1.06 | InChI=1S/C33H39FN8O2/c1-7-26(43)41-16-21(4)42(17-20(41)3)32-25-13-23(14-35)28(27-19(2)10-11-22-15-36-40(6)31(22)27)29(34)30(25)37-33(38-32)44-18-24-9-8-12-39(24)5/h10-11,13,15,20-21,24H,7-9,12,16-18H2,1-6H3/t20-,21+,24+/m1/s1 |
| InChIKey | InChI | 1.06 | OYDYZVWFOQIAPO-DPLHUUCSSA-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(cc24)C#N)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(cc24)C#N)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)C#N)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)C#N)C |
