C134H151Cl4F3N26O13S — CID 158433067
3-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylbenzamide;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 158433067) has the molecular formula C134H151Cl4F3N26O13S and a molecular weight of 2564.72 g/mol. Its IUPAC name is 3-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylbenzamide;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
| Compound Name | 3-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylbenzamide;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide |
|---|---|
| PubChem CID | 158433067 |
| Molecular Formula | C134H151Cl4F3N26O13S |
| Molecular Weight | 2564.72 g/mol |
| Exact Mass | 2561.04 |
| IUPAC Name | 3-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylbenzamide;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide |
| SMILES | CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc4cc(OCCCN5CCCCC5)c(CO)cc34)CC2)cc1.CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)c1.Cc1ccc(CC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.[C-]#[N+]c1cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc2c1Cc1cc(OC)c(Cl)cc1Cl |
| InChI | InChI=1S/C32H33F3N6O.C31H42N6O4.C27H30Cl2N4O3.C22H26ClN7O2S.C22H20ClN3O3/c1-21-4-5-22(12-25(21)15-31-38-10-8-29(39-31)26-16-36-20-37-17-26)13-30(42)23-6-7-24(28(14-23)32(33,34)35)18-41-11-9-27(19-41)40(2)3;1-23(2)41-26-9-7-25(8-10-26)34-31(39)37-16-14-36(15-17-37)30-27-19-24(21-38)29(20-28(27)32-22-33-30)40-18-6-13-35-11-4-3-5-12-35;1-30-24-17-31-23-16-27(36-11-5-6-33-9-7-32(2)8-10-33)26(35-4)14-20(23)19(24)12-18-13-25(34-3)22(29)15-21(18)28;1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;1-14-12-17(8-11-20(14)23)26-22(28)25-16-6-9-18(10-7-16)29-19-5-3-4-15(13-19)21(27)24-2/h4-8,10,12,14,16-17,20,27H,9,11,13,15,18-19H2,1-3H3;7-10,19-20,22-23,38H,3-6,11-18,21H2,1-2H3,(H,34,39);13-17H,5-12H2,2-4H3;3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);3-13H,1-2H3,(H,24,27)(H2,25,26,28)/t27-;;;;/m0..../s1 |
| InChIKey | HBWWQZCEULEBFB-RQDDLXGZSA-N |
| XLogP | 24.41 |
| TPSA | 415.79 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2564.72 |
| LogP ≤ 5 | 24.41 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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