C68H58BCl3F13N21O7 — CID 159515751
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine (PubChem CID 159515751) has the molecular formula C68H58BCl3F13N21O7 and a molecular weight of 1645.50 g/mol. Its IUPAC name is 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine.
| Compound Name | 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine |
|---|---|
| PubChem CID | 159515751 |
| Molecular Formula | C68H58BCl3F13N21O7 |
| Molecular Weight | 1645.50 g/mol |
| Exact Mass | 1643.38 |
| IUPAC Name | 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine |
| SMILES | CCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CN.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F |
| InChI | InChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3.CH5N/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5;1-2/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H;2H2,1H3 |
| InChIKey | MBEDBDWIGLWAEL-UHFFFAOYSA-N |
| XLogP | 11.45 |
| TPSA | 354.89 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 113 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1645.50 |
| LogP ≤ 5 | 11.45 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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