C92H82BrCl4F4N21O16S8 — CID 159595993
1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 159595993) has the molecular formula C92H82BrCl4F4N21O16S8 and a molecular weight of 2292.04 g/mol. Its IUPAC name is 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea.
| Compound Name | 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 159595993 |
| Molecular Formula | C92H82BrCl4F4N21O16S8 |
| Molecular Weight | 2292.04 g/mol |
| Exact Mass | 2287.19 |
| IUPAC Name | 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea |
| SMILES | CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CNc1cc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.Cc1nc2cc(NCC3CC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F |
| InChI | InChI=1S/C24H24ClFN6O4S2.C24H21ClFN5O4S2.C23H21ClFN5O4S2.C21H16BrClFN5O4S2/c1-14-28-19-13-15(27-10-11-31(2)3)4-6-17(19)23(33)32(14)20-7-5-16(12-18(20)26)29-24(34)30-38(35,36)22-9-8-21(25)37-22;1-13-28-19-11-15(27-12-14-2-3-14)4-6-17(19)23(32)31(13)20-7-5-16(10-18(20)26)29-24(33)30-37(34,35)22-9-8-21(25)36-22;1-3-10-26-14-4-6-16-18(12-14)27-13(2)30(22(16)31)19-7-5-15(11-17(19)25)28-23(32)29-36(33,34)21-9-8-20(24)35-21;1-10-26-15-9-16(25-2)13(22)8-12(15)20(30)29(10)17-4-3-11(7-14(17)24)27-21(31)28-35(32,33)19-6-5-18(23)34-19/h4-9,12-13,27H,10-11H2,1-3H3,(H2,29,30,34);4-11,14,27H,2-3,12H2,1H3,(H2,29,30,33);4-9,11-12,26H,3,10H2,1-2H3,(H2,28,29,32);3-9,25H,1-2H3,(H2,27,28,31) |
| InChIKey | MKVRNBDKDBTNKN-UHFFFAOYSA-N |
| XLogP | 18.66 |
| TPSA | 492.00 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2292.04 |
| LogP ≤ 5 | 18.66 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |