C122H93Cl7F7N31O25S12 — CID 157161804
1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3,5-difluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 157161804) has the molecular formula C122H93Cl7F7N31O25S12 and a molecular weight of 3159.24 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3,5-difluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea.
| Compound Name | 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3,5-difluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 157161804 |
| Molecular Formula | C122H93Cl7F7N31O25S12 |
| Molecular Weight | 3159.24 g/mol |
| Exact Mass | 3153.13 |
| IUPAC Name | 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3,5-difluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea |
| SMILES | CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cnc2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)cnc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C)cnc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)ccc2c1 |
| InChI | InChI=1S/C21H15ClF3N5O4S2.C21H18ClN5O4S2.C20H14Cl2FN5O4S2.C20H14ClF2N5O4S2.C20H15ClFN5O4S2.C20H17ClN6O5S2/c1-26-11-2-4-13-15(9-11)27-10-30(19(13)31)16-5-3-12(8-14(16)21(23,24)25)28-20(32)29-36(33,34)18-7-6-17(22)35-18;1-12-9-14(25-21(29)26-33(30,31)19-8-7-18(22)32-19)4-6-17(12)27-11-24-16-10-13(23-2)3-5-15(16)20(27)28;1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(21)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(22)33-17;1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(22)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(21)33-17;1-23-11-2-4-13-15(9-11)24-10-27(19(13)28)16-5-3-12(8-14(16)22)25-20(29)26-33(30,31)18-7-6-17(21)32-18;1-22-12-3-4-13-11(9-12)7-8-27(18(13)28)19-23-10-14(17(25-19)32-2)24-20(29)26-34(30,31)16-6-5-15(21)33-16/h2-10,26H,1H3,(H2,28,29,32);3-11,23H,1-2H3,(H2,25,26,29);2*2-9,24H,1H3,(H2,26,27,30);2-10,23H,1H3,(H2,25,26,29);3-10,22H,1-2H3,(H2,24,26,29) |
| InChIKey | AMLRPGHBMPNSOI-UHFFFAOYSA-N |
| XLogP | 23.86 |
| TPSA | 755.26 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3159.24 |
| LogP ≤ 5 | 23.86 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 50 |