C102H117F18N22O7P5 — CID 160772053
4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 160772053) has the molecular formula C102H117F18N22O7P5 and a molecular weight of 2260.04 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
| Compound Name | 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 160772053 |
| Molecular Formula | C102H117F18N22O7P5 |
| Molecular Weight | 2260.04 g/mol |
| Exact Mass | 2258.79 |
| IUPAC Name | 4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
| SMILES | CN1CCN(c2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N(CCO)CCO)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)CC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1.Cc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1C(F)(F)F |
| InChI | InChI=1S/C23H25F3N5OP.C23H28F3N4OP.C21H19F6N4OP.C18H23F3N5OP.C17H22F3N4O3P/c1-33(2,32)19-10-8-17(9-11-19)28-22-27-16-20(23(24,25)26)21(29-22)31-14-12-30(13-15-31)18-6-4-3-5-7-18;1-32(2,31)18-5-3-17(4-6-18)28-21-27-13-19(23(24,25)26)20(29-21)30-22-10-14-7-15(11-22)9-16(8-14)12-22;1-12-4-5-14(10-16(12)20(22,23)24)29-18-17(21(25,26)27)11-28-19(31-18)30-13-6-8-15(9-7-13)33(2,3)32;1-25-8-10-26(11-9-25)16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)28(2,3)27;1-28(2,27)13-5-3-12(4-6-13)22-16-21-11-14(17(18,19)20)15(23-16)24(7-9-25)8-10-26/h3-11,16H,12-15H2,1-2H3,(H,27,28,29);3-6,13-16H,7-12H2,1-2H3,(H2,27,28,29,30);4-11H,1-3H3,(H2,28,29,30,31);4-7,12H,8-11H2,1-3H3,(H,22,23,24);3-6,11,25-26H,7-10H2,1-2H3,(H,21,22,23) |
| InChIKey | RZLHEIBNJXJHLI-UHFFFAOYSA-N |
| XLogP | 22.76 |
| TPSA | 355.12 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2260.04 |
| LogP ≤ 5 | 22.76 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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