C159H177Cl6F15N42O9 — CID 159555211
2-chloro-4-(2-chloro-6-methylanilino)-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]phenol;2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine;2-[4-[5-fluoro-2-[[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 159555211) has the molecular formula C159H177Cl6F15N42O9 and a molecular weight of 3318.14 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylanilino)-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]phenol;2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine;2-[4-[5-fluoro-2-[[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.
| Compound Name | 2-chloro-4-(2-chloro-6-methylanilino)-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]phenol;2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine;2-[4-[5-fluoro-2-[[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol |
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| PubChem CID | 159555211 |
| Molecular Formula | C159H177Cl6F15N42O9 |
| Molecular Weight | 3318.14 g/mol |
| Exact Mass | 3313.26 |
| IUPAC Name | 2-chloro-4-(2-chloro-6-methylanilino)-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]phenol;2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]phenol;2-chloro-6-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyliminomethyl]-4-[3-(trifluoromethyl)anilino]phenol;N-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]pyridin-4-amine;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-4-amine;2-[4-[5-fluoro-2-[[[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol |
| SMILES | CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Cc4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1ccnc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)c1.Cc1cccc(Cl)c1Nc1cc(Cl)c(O)c(/C=N/Cc2ncc(F)c(N3CCN(CCO)CC3)n2)c1.OCCN1CCN(c2nc(C/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.OCCN1CCN(c2nc(C/N=C/c3cc(Nc4cccc(C(F)(F)F)c4)ccn3)ncc2F)CC1 |
| InChI | InChI=1S/C29H34Cl2FN7O2.C28H34ClFN8O.C28H32F4N8O.C25H27Cl2FN6O2.C25H25ClF4N6O2.C24H25F4N7O/c1-19-11-20(18-38-5-3-37(2)4-6-38)12-23(30)27(19)35-22-13-21(28(40)24(31)14-22)15-33-17-26-34-16-25(32)29(36-26)39-7-9-41-10-8-39;1-20-13-21(19-37-7-5-36(2)6-8-37)14-24(29)27(20)34-22-3-4-32-23(15-22)16-31-18-26-33-17-25(30)28(35-26)38-9-11-39-12-10-38;1-38-6-8-39(9-7-38)19-20-2-3-21(15-24(20)28(30,31)32)36-22-4-5-34-23(14-22)16-33-18-26-35-17-25(29)27(37-26)40-10-12-41-13-11-40;1-16-3-2-4-19(26)23(16)31-18-11-17(24(36)20(27)12-18)13-29-15-22-30-14-21(28)25(32-22)34-7-5-33(6-8-34)9-10-35;26-20-12-19(33-18-3-1-2-17(11-18)25(28,29)30)10-16(23(20)38)13-31-15-22-32-14-21(27)24(34-22)36-6-4-35(5-7-36)8-9-37;25-21-15-31-22(33-23(21)35-8-6-34(7-9-35)10-11-36)16-29-14-20-13-19(4-5-30-20)32-18-3-1-2-17(12-18)24(26,27)28/h11-16,35,40H,3-10,17-18H2,1-2H3;3-4,13-17H,5-12,18-19H2,1-2H3,(H,32,34);2-5,14-17H,6-13,18-19H2,1H3,(H,34,36);2-4,11-14,31,35-36H,5-10,15H2,1H3;1-3,10-14,33,37-38H,4-9,15H2;1-5,12-15,36H,6-11,16H2,(H,30,32)/b33-15+;31-16+;33-16+;29-13+;31-13+;29-14+ |
| InChIKey | MFXARURVHOECBH-YQDLEHJYSA-N |
| XLogP | 25.17 |
| TPSA | 537.36 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
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| MW ≤ 500 | 3318.14 |
| LogP ≤ 5 | 25.17 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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