A1JSG
Summary
| Name: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-[(1-propanoylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one |
| Formula: | C35 H50 F2 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 652.821 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-[(1-propanoylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H50F2N8O2/c1-4-33(47)44-11-5-25(6-12-44)20-38-30-19-31(40-24-39-30)43-15-9-35(10-16-43)23-45(22-32(46)41-35)29-18-27(36)26(17-28(29)37)21-42-13-7-34(2,3)8-14-42/h17-19,24-25H,4-16,20-23H2,1-3H3,(H,41,46)(H,38,39,40) |
| InChIKey | InChI | 1.06 | LSQSEISLDHNQKE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC(CC1)CNc2cc(ncn2)N3CCC4(CC3)CN(CC(=O)N4)c5cc(F)c(CN6CCC(C)(C)CC6)cc5F |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC(CC1)CNc2cc(ncn2)N3CCC4(CC3)CN(CC(=O)N4)c5cc(F)c(CN6CCC(C)(C)CC6)cc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC(CC1)CNc2cc(ncn2)N3CCC4(CC3)CN(CC(=O)N4)c5cc(c(cc5F)CN6CCC(CC6)(C)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC(CC1)CNc2cc(ncn2)N3CCC4(CC3)CN(CC(=O)N4)c5cc(c(cc5F)CN6CCC(CC6)(C)C)F |
