C135H131Br4Cl2N41O24S12 — CID 162050071
5-(4-bromophenyl)-N-(cyclopropylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-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 162050071) has the molecular formula C135H131Br4Cl2N41O24S12 and a molecular weight of 3487.12 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(cyclopropylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-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 | 5-(4-bromophenyl)-N-(cyclopropylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-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 | 162050071 |
| Molecular Formula | C135H131Br4Cl2N41O24S12 |
| Molecular Weight | 3487.12 g/mol |
| Exact Mass | 3479.30 |
| IUPAC Name | 5-(4-bromophenyl)-N-(cyclopropylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-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 | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CC3)c2-c2ccc(Br)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Cl)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Br)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Cl)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Br)cc2)nc1 |
| InChI | InChI=1S/3C23H22BrN7O4S2.2C23H22ClN7O4S2.C20H21BrN6O4S2/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(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;1-36-19-13-26-23(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;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;1-32-16-10-22-20(23-11-16)31-9-8-30-19-17(13-2-4-14(21)5-3-13)18(24-12-25-19)27-33(28,29)26-15-6-7-15/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);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);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);2-5,10-12,15,26H,6-9H2,1H3,(H,24,25,27) |
| InChIKey | YYKVCKRFMNNHFA-UHFFFAOYSA-N |
| XLogP | 21.65 |
| TPSA | 833.77 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 71 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3487.12 |
| LogP ≤ 5 | 21.65 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 59 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|