C113H104Br7N35O22S6 — CID 160632815
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 160632815) has the molecular formula C113H104Br7N35O22S6 and a molecular weight of 3056.03 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine.
| Compound Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine |
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| PubChem CID | 160632815 |
| Molecular Formula | C113H104Br7N35O22S6 |
| Molecular Weight | 3056.03 g/mol |
| Exact Mass | 3047.07 |
| IUPAC Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine |
| SMILES | COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Br)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.O=S(=O)(NCc1ccccn1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.O=S(=O)(NCc1cccnc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
| InChI | InChI=1S/2C23H22BrN7O5S.C23H22BrN7O4S2.2C22H19Br2N7O4S/c1-34-19-13-26-23(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;1-34-19-13-26-23(27-14-19)36-11-10-35-22-20(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)35-11-10-34-22-20(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;23-17-5-3-16(4-6-17)19-20(31-36(32,33)30-11-15-2-1-7-25-10-15)28-14-29-21(19)34-8-9-35-22-26-12-18(24)13-27-22;23-16-6-4-15(5-7-16)19-20(31-36(32,33)30-13-18-3-1-2-8-25-18)28-14-29-21(19)34-9-10-35-22-26-11-17(24)12-27-22/h2-8,11,13-15,30H,9-10,12H2,1H3,(H,28,29,31);2*2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);1-7,10,12-14,30H,8-9,11H2,(H,28,29,31);1-8,11-12,14,30H,9-10,13H2,(H,28,29,31) |
| InChIKey | RIDHPIHAURMNEA-UHFFFAOYSA-N |
| XLogP | 17.24 |
| TPSA | 724.01 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3056.03 |
| LogP ≤ 5 | 17.24 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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