C137H126Br2Cl6FN41O26S8 — CID 159864006
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 159864006) has the molecular formula C137H126Br2Cl6FN41O26S8 and a molecular weight of 3410.84 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine.
| Compound Name | 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine |
|---|---|
| PubChem CID | 159864006 |
| Molecular Formula | C137H126Br2Cl6FN41O26S8 |
| Molecular Weight | 3410.84 g/mol |
| Exact Mass | 3403.40 |
| IUPAC Name | 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine |
| SMILES | COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Cl)cc2)nc1.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Cl)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Cl)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Cl)cc2)nc1.O=S(=O)(NCc1ccc(F)cc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1.O=S(=O)(NCc1ccncc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1 |
| InChI | InChI=1S/C23H19BrClFN6O4S.2C23H22ClN7O5S.2C23H22ClN7O4S2.C22H19BrClN7O4S/c24-17-12-27-23(28-13-17)36-10-9-35-22-20(16-3-5-18(25)6-4-16)21(29-14-30-22)32-37(33,34)31-11-15-1-7-19(26)8-2-15;1-34-19-13-26-23(27-14-19)36-11-10-35-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16;1-34-19-13-26-23(27-14-19)36-10-9-35-22-20(17-4-6-18(24)7-5-17)21(28-15-29-22)31-37(32,33)30-12-16-3-2-8-25-11-16;1-36-19-13-26-23(27-14-19)35-10-9-34-22-20(17-4-6-18(24)7-5-17)21(28-15-29-22)31-37(32,33)30-12-16-3-2-8-25-11-16;1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;23-17-12-26-22(27-13-17)35-10-9-34-21-19(16-1-3-18(24)4-2-16)20(28-14-29-21)31-36(32,33)30-11-15-5-7-25-8-6-15/h1-8,12-14,31H,9-11H2,(H,29,30,32);2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2*2-8,11,13-15,30H,9-10,12H2,1H3,(H,28,29,31);2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);1-8,12-14,30H,9-11H2,(H,28,29,31) |
| InChIKey | NRMUYAGWCWSWNN-UHFFFAOYSA-N |
| XLogP | 21.05 |
| TPSA | 852.23 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3410.84 |
| LogP ≤ 5 | 21.05 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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