C133H125Cl5F8N26O21S4 — CID 159704884
3-[6-[5-[(2-chloro-4-fluorophenyl)methylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-8-fluoro-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2,2-difluorocyclopropyl)-2-methylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2-methylcyclopropyl)propanamide (PubChem CID 159704884) has the molecular formula C133H125Cl5F8N26O21S4 and a molecular weight of 2881.14 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)methylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-8-fluoro-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2,2-difluorocyclopropyl)-2-methylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2-methylcyclopropyl)propanamide.
| Compound Name | 3-[6-[5-[(2-chloro-4-fluorophenyl)methylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-8-fluoro-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2,2-difluorocyclopropyl)-2-methylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2-methylcyclopropyl)propanamide |
|---|---|
| PubChem CID | 159704884 |
| Molecular Formula | C133H125Cl5F8N26O21S4 |
| Molecular Weight | 2881.14 g/mol |
| Exact Mass | 2876.67 |
| IUPAC Name | 3-[6-[5-[(2-chloro-4-fluorophenyl)methylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-8-fluoro-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2,2-difluorocyclopropyl)-2-methylpropanamide;3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2-methylcyclopropyl)propanamide |
| SMILES | CCc1ncc(-c2ccc3ncn(CC(C)C(=O)NC)c(=O)c3c2)cc1NCc1ccc(F)cc1Cl.CNC(=O)C(C)Cn1cnc2c(F)cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(N(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.COc1ncc(-c2ccc3ncn(CC(C)C(=O)NC4CC4(F)F)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.COc1ncc(-c2ccc3ncn(CC(C)C(=O)NC4CC4C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl |
| InChI | InChI=1S/C28H27ClFN5O5S.C27H23ClF3N5O5S.C27H27ClFN5O2.C26H26ClFN6O4S.C25H22ClF2N5O5S/c1-15-8-23(15)33-26(36)16(2)13-35-14-32-22-6-4-17(9-20(22)28(35)37)18-10-24(27(40-3)31-12-18)34-41(38,39)25-7-5-19(30)11-21(25)29;1-14(24(37)34-23-10-27(23,30)31)12-36-13-33-20-5-3-15(7-18(20)26(36)38)16-8-21(25(41-2)32-11-16)35-42(39,40)22-6-4-17(29)9-19(22)28;1-4-23-25(32-12-18-5-7-20(29)11-22(18)28)10-19(13-31-23)17-6-8-24-21(9-17)27(36)34(15-33-24)14-16(2)26(35)30-3;1-15(25(35)29-2)13-34-14-31-21-7-5-16(9-19(21)26(34)36)17-10-22(24(30-12-17)33(3)4)32-39(37,38)23-8-6-18(28)11-20(23)27;1-13(23(34)29-2)11-33-12-31-22-17(25(33)35)6-14(7-19(22)28)15-8-20(24(38-3)30-10-15)32-39(36,37)21-5-4-16(27)9-18(21)26/h4-7,9-12,14-16,23,34H,8,13H2,1-3H3,(H,33,36);3-9,11,13-14,23,35H,10,12H2,1-2H3,(H,34,37);5-11,13,15-16,32H,4,12,14H2,1-3H3,(H,30,35);5-12,14-15,32H,13H2,1-4H3,(H,29,35);4-10,12-13,32H,11H2,1-3H3,(H,29,34) |
| InChIKey | MYBVIOSRAFUOFR-UHFFFAOYSA-N |
| XLogP | 20.33 |
| TPSA | 612.04 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2881.14 |
| LogP ≤ 5 | 20.33 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 38 |