C113H90F4N28O4 — CID 172967414
3-[4-[[6-[(E)-[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[5-fluoro-4-(2-methyl-4-pyridinyl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[(5-fluoro-4-pyridin-3-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 172967414) has the molecular formula C113H90F4N28O4 and a molecular weight of 1980.15 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[5-fluoro-4-(2-methyl-4-pyridinyl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[(5-fluoro-4-pyridin-3-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
| Compound Name | 3-[4-[[6-[(E)-[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[5-fluoro-4-(2-methyl-4-pyridinyl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[(5-fluoro-4-pyridin-3-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol |
|---|---|
| PubChem CID | 172967414 |
| Molecular Formula | C113H90F4N28O4 |
| Molecular Weight | 1980.15 g/mol |
| Exact Mass | 1978.76 |
| IUPAC Name | 3-[4-[[6-[(E)-[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[[5-fluoro-4-(2-methyl-4-pyridinyl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[6-[(E)-[(5-fluoro-4-pyridin-3-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol |
| SMILES | CCc1cc(-c2nc(N/N=C/c3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)ncc2F)ccn1.CCc1cnccc1-c1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F.Cc1cc(-c2nc(N/N=C/c3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)ncc2F)ccn1.Oc1cccc(-c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(-c5cccnc5)n4)nc3)cc2)c1 |
| InChI | InChI=1S/2C29H24FN7O.C28H22FN7O.C27H20FN7O/c1-2-22-14-21(12-13-31-22)28-27(30)18-33-29(36-28)37-34-17-24-10-11-25(16-32-24)35-23-8-6-19(7-9-23)20-4-3-5-26(38)15-20;1-2-19-15-31-13-12-26(19)28-27(30)18-33-29(36-28)37-34-17-23-10-11-24(16-32-23)35-22-8-6-20(7-9-22)21-4-3-5-25(38)14-21;1-18-13-21(11-12-30-18)27-26(29)17-32-28(35-27)36-33-16-23-9-10-24(15-31-23)34-22-7-5-19(6-8-22)20-3-2-4-25(37)14-20;28-25-17-31-27(34-26(25)20-4-2-12-29-14-20)35-32-16-22-10-11-23(15-30-22)33-21-8-6-18(7-9-21)19-3-1-5-24(36)13-19/h2*3-18,35,38H,2H2,1H3,(H,33,36,37);2-17,34,37H,1H3,(H,32,35,36);1-17,33,36H,(H,31,34,35)/b2*34-17+;33-16+;32-16+ |
| InChIKey | HGDUJPSOPMJWAM-AGKIMUEGSA-N |
| XLogP | 23.97 |
| TPSA | 432.84 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1980.15 |
| LogP ≤ 5 | 23.97 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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