C138H150Cl2F18N42O8 — CID 172918057
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172918057) has the molecular formula C138H150Cl2F18N42O8 and a molecular weight of 2937.87 g/mol. Its IUPAC name is 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
| Compound Name | 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| PubChem CID | 172918057 |
| Molecular Formula | C138H150Cl2F18N42O8 |
| Molecular Weight | 2937.87 g/mol |
| Exact Mass | 2935.17 |
| IUPAC Name | 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-(trifluoromethyl)-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
| SMILES | CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(-c3ccnc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(-c3ccnc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Fc1cnc(N/N=C\c2cc(C(F)(F)F)ccn2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2cccc(C(F)(F)F)n2)nc1N1CCOCC1 |
| InChI | InChI=1S/C28H30ClF4N7O2.C27H31ClFN7O2.C27H30F4N8O.C26H31FN8O.2C15H14F4N6O/c1-38-4-6-39(7-5-38)17-19-3-2-18(13-22(19)28(31,32)33)20-12-21(25(41)23(29)14-20)15-35-37-27-34-16-24(30)26(36-27)40-8-10-42-11-9-40;1-34-6-8-35(9-7-34)18-19-2-4-20(5-3-19)21-14-22(25(37)23(28)15-21)16-31-33-27-30-17-24(29)26(32-27)36-10-12-38-13-11-36;1-37-6-8-38(9-7-37)18-21-3-2-19(15-23(21)27(29,30)31)20-4-5-32-22(14-20)16-34-36-26-33-17-24(28)25(35-26)39-10-12-40-13-11-39;1-33-8-10-34(11-9-33)19-20-2-4-21(5-3-20)22-6-7-28-23(16-22)17-30-32-26-29-18-24(27)25(31-26)35-12-14-36-15-13-35;16-12-9-21-14(23-13(12)25-3-5-26-6-4-25)24-22-8-11-7-10(1-2-20-11)15(17,18)19;16-11-9-20-14(23-13(11)25-4-6-26-7-5-25)24-21-8-10-2-1-3-12(22-10)15(17,18)19/h2-3,12-16,41H,4-11,17H2,1H3,(H,34,36,37);2-5,14-17,37H,6-13,18H2,1H3,(H,30,32,33);2-5,14-17H,6-13,18H2,1H3,(H,33,35,36);2-7,16-18H,8-15,19H2,1H3,(H,29,31,32);1-2,7-9H,3-6H2,(H,21,23,24);1-3,8-9H,4-7H2,(H,20,23,24)/b35-15+;31-16+;34-16+;30-17+;22-8-;21-8- |
| InChIKey | YTCSYFOJHLLYOJ-XWEVLEHYSA-N |
| XLogP | 19.42 |
| TPSA | 493.78 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
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| MW ≤ 500 | 2937.87 |
| LogP ≤ 5 | 19.42 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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