C135H123Br5Cl3F2N37O27S10 — CID 158477663
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 158477663) has the molecular formula C135H123Br5Cl3F2N37O27S10 and a molecular weight of 3560.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine.
| Compound Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine |
|---|---|
| PubChem CID | 158477663 |
| Molecular Formula | C135H123Br5Cl3F2N37O27S10 |
| Molecular Weight | 3560.25 g/mol |
| Exact Mass | 3551.15 |
| IUPAC Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine |
| SMILES | COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Cl)cc2)nc1.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Cl)cc2)nc1.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Cl)cc2)nc1.O=S(=O)(NCc1ccco1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
| InChI | InChI=1S/C24H22ClFN6O5S.C24H22ClFN6O4S2.C23H22ClN7O4S2.C22H21BrN6O5S2.C21H18Br2N6O5S.C21H18Br2N6O4S2/c1-35-20-13-27-24(28-14-20)37-11-10-36-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16;1-37-20-13-27-24(28-14-20)36-11-10-35-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16;1-36-19-13-26-23(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;1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18;22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-7-32-17)26-13-27-20(18)33-8-9-34-21-24-10-16(23)11-25-21;22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21/h2*2-9,13-15,31H,10-12H2,1H3,(H,29,30,32);2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29);1-7,10-11,13,28H,8-9,12H2,(H,26,27,29);1-6,9-11,13,28H,7-8,12H2,(H,26,27,29) |
| InChIKey | HHDARVRCGOCURF-UHFFFAOYSA-N |
| XLogP | 23.65 |
| TPSA | 813.81 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3560.25 |
| LogP ≤ 5 | 23.65 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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