C129H157BCl9F10N21O19S — CID 167533227
2-acetamido-4-chloro-3-fluoro-5-methylbenzoic acid;2-amino-4-chloro-3-fluoro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-8-fluoro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-8-fluoro-6-methylquinazoline;ethanimine;2-ethoxyethanol;1-[4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluorophenyl)boronic acid;methane;prop-2-enoyl chloride;thionyl dichloride (PubChem CID 167533227) has the molecular formula C129H157BCl9F10N21O19S and a molecular weight of 2857.74 g/mol. Its IUPAC name is 2-acetamido-4-chloro-3-fluoro-5-methylbenzoic acid;2-amino-4-chloro-3-fluoro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-8-fluoro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-8-fluoro-6-methylquinazoline;ethanimine;2-ethoxyethanol;1-[4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluorophenyl)boronic acid;methane;prop-2-enoyl chloride;thionyl dichloride.
| Compound Name | 2-acetamido-4-chloro-3-fluoro-5-methylbenzoic acid;2-amino-4-chloro-3-fluoro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-8-fluoro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-8-fluoro-6-methylquinazoline;ethanimine;2-ethoxyethanol;1-[4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluorophenyl)boronic acid;methane;prop-2-enoyl chloride;thionyl dichloride |
|---|---|
| PubChem CID | 167533227 |
| Molecular Formula | C129H157BCl9F10N21O19S |
| Molecular Weight | 2857.74 g/mol |
| Exact Mass | 2851.88 |
| IUPAC Name | 2-acetamido-4-chloro-3-fluoro-5-methylbenzoic acid;2-amino-4-chloro-3-fluoro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-8-fluoro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-8-fluoro-6-methylquinazoline;ethanimine;2-ethoxyethanol;1-[4-[8-fluoro-7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluorophenyl)boronic acid;methane;prop-2-enoyl chloride;thionyl dichloride |
| SMILES | C.C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(C)cc23)CC1.CC(=O)Nc1c(C(=O)O)cc(C)c(Cl)c1F.CC(C)(C)OC(=O)N1CCNCC1.CCOCCO.Cc1cc(C(=O)O)c(N)c(F)c1Cl.Cc1cc2c(=O)[nH]cnc2c(F)c1Cl.Cc1cc2c(Cl)ncnc2c(F)c1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1-c1ccccc1F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1Cl.O=S(Cl)Cl.OB(O)c1ccccc1F.[H]/N=C/C |
| InChI | InChI=1S/C24H26F2N4O2.C22H20F2N4O.C18H22ClFN4O2.C10H9ClFNO3.C9H5Cl2FN2.C9H6ClFN2O.C9H18N2O2.C8H7ClFNO2.C6H6BFO2.C4H10O2.C3H3ClO.C2H5N.5CH4.Cl2OS/c1-15-13-17-21(20(26)19(15)16-7-5-6-8-18(16)25)27-14-28-22(17)29-9-11-30(12-10-29)23(31)32-24(2,3)4;1-3-18(29)27-8-10-28(11-9-27)22-16-12-14(2)19(15-6-4-5-7-17(15)23)20(24)21(16)25-13-26-22;1-11-9-12-15(14(20)13(11)19)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-4-3-6(10(15)16)9(13-5(2)14)8(12)7(4)11;1-4-2-5-8(7(12)6(4)10)13-3-14-9(5)11;1-4-2-5-8(7(11)6(4)10)12-3-13-9(5)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-3-2-4(8(12)13)7(11)6(10)5(3)9;8-6-4-2-1-3-5(6)7(9)10;1-2-6-4-3-5;1-2-3(4)5;1-2-3;;;;;;1-4(2)3/h5-8,13-14H,9-12H2,1-4H3;3-7,12-13H,1,8-11H2,2H3;9-10H,5-8H2,1-4H3;3H,1-2H3,(H,13,14)(H,15,16);2-3H,1H3;2-3H,1H3,(H,12,13,14);10H,4-7H2,1-3H3;2H,11H2,1H3,(H,12,13);1-4,9-10H;5H,2-4H2,1H3;2H,1H2;2-3H,1H3;5*1H4;/b;;;;;;;;;;;3-2+;;;;;; |
| InChIKey | AGDDRQSBBMQUSD-XEWPLUHMSA-N |
| XLogP | 28.53 |
| TPSA | 537.18 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2857.74 |
| LogP ≤ 5 | 28.53 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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