C170H173Cl2F9N40O8 — CID 159001118
N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-3-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-amine;3-methyl-5-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(5-pyrimidin-2-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 159001118) has the molecular formula C170H173Cl2F9N40O8 and a molecular weight of 3146.41 g/mol. Its IUPAC name is N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-3-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-amine;3-methyl-5-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(5-pyrimidin-2-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.
| Compound Name | N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-3-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-amine;3-methyl-5-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(5-pyrimidin-2-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 159001118 |
| Molecular Formula | C170H173Cl2F9N40O8 |
| Molecular Weight | 3146.41 g/mol |
| Exact Mass | 3143.36 |
| IUPAC Name | N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-3-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-amine;3-methyl-5-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(5-pyrimidin-2-ylpyrimidin-2-yl)amino]phenyl]-4-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide |
| SMILES | COc1cc(Nc2c(C)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.Cc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](C)C3)c(C(F)(F)F)c2)cc1Nc1ncc(-c2ncccn2)cn1.Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 |
| InChI | InChI=1S/C29H29F3N8O.2C29H28F3N7O.C29H31N7O.C28H25N7O.C26H32Cl2N4O3/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40;1-18-8-11-39(16-18)17-21-6-5-20(12-24(21)29(30,31)32)27(40)37-23-7-4-19(2)25(13-23)38-28-35-14-22(15-36-28)26-33-9-3-10-34-26;1-18-8-10-39(15-18)16-21-5-4-20(11-24(21)29(30,31)32)27(40)36-23-6-3-19(2)26(12-23)38-28-35-9-7-25(37-28)22-13-33-17-34-14-22;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-18-11-22(13-24(12-18)35-16-20(3)31-17-35)27(36)32-23-7-6-19(2)26(14-23)34-28-30-10-8-25(33-28)21-5-4-9-29-15-21;1-17-16-29-21-14-25(35-11-5-6-32-9-7-31(2)8-10-32)24(34-4)12-18(21)26(17)30-22-15-23(33-3)20(28)13-19(22)27/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38);3-7,9-10,12-15,18H,8,11,16-17H2,1-2H3,(H,37,40)(H,35,36,38);3-7,9,11-14,17-18H,8,10,15-16H2,1-2H3,(H,36,40)(H,35,37,38);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);4-17H,1-3H3,(H,32,36)(H,30,33,34);12-16H,5-11H2,1-4H3,(H,29,30)/t;2*18-;;;/m.00.../s1 |
| InChIKey | JRITUYCBYFZYIB-YGJJECJXSA-N |
| XLogP | 33.06 |
| TPSA | 534.02 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 229 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3146.41 |
| LogP ≤ 5 | 33.06 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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