C127H145Cl4F8N37O7 — CID 172962505
2-chloro-4-(2-chloro-6-methylphenyl)-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-[4-[2-[(2E)-2-[[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 172962505) has the molecular formula C127H145Cl4F8N37O7 and a molecular weight of 2595.60 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylphenyl)-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-[4-[2-[(2E)-2-[[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.
| Compound Name | 2-chloro-4-(2-chloro-6-methylphenyl)-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-[4-[2-[(2E)-2-[[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol |
|---|---|
| PubChem CID | 172962505 |
| Molecular Formula | C127H145Cl4F8N37O7 |
| Molecular Weight | 2595.60 g/mol |
| Exact Mass | 2592.08 |
| IUPAC Name | 2-chloro-4-(2-chloro-6-methylphenyl)-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]phenol;2-chloro-6-[(E)-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol;2-[4-[2-[(2E)-2-[[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol |
| SMILES | CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(/C=N/Nc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(-c3ccnc(/C=N/Nc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.Cc1cccc(Cl)c1-c1cc(Cl)c(O)c(/C=N/Nc2ncc(F)c(N3CCN(CCO)CC3)n2)c1.Cc1cccc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCN(CCO)CC3)n2)c1.OCCN1CCN(c2nc(N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)ncc2F)CC1 |
| InChI | InChI=1S/C29H36ClFN8O2.C28H36FN9O.C24H25Cl2FN6O2.C23H25ClFN7O.C23H23F4N7O/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40;1-35-8-10-37(11-9-35)21-22-2-4-23(5-3-22)24-6-7-30-25(18-24)19-32-34-28-31-20-26(29)27(33-28)38-14-12-36(13-15-38)16-17-39;1-15-3-2-4-18(25)21(15)16-11-17(22(35)19(26)12-16)13-29-31-24-28-14-20(27)23(30-24)33-7-5-32(6-8-33)9-10-34;1-16-3-2-4-19(24)21(16)17-5-6-26-18(13-17)14-28-30-23-27-15-20(25)22(29-23)32-9-7-31(8-10-32)11-12-33;24-20-15-29-22(31-21(20)34-8-6-33(7-9-34)10-11-35)32-30-14-19-5-4-17(13-28-19)16-2-1-3-18(12-16)23(25,26)27/h2-5,16-19,40-41H,6-15,20H2,1H3,(H,32,34,35);2-7,18-20,39H,8-17,21H2,1H3,(H,31,33,34);2-4,11-14,34-35H,5-10H2,1H3,(H,28,30,31);2-6,13-15,33H,7-12H2,1H3,(H,27,29,30);1-5,12-15,35H,6-11H2,(H,29,31,32)/b33-18+;32-19+;29-13+;28-14+;30-14+ |
| InChIKey | CBOGAGSVBIWRGB-NDUPUGNLSA-N |
| XLogP | 15.56 |
| TPSA | 476.49 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2595.60 |
| LogP ≤ 5 | 15.56 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 44 |
| 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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