About 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58876840) has the molecular formula C30H29F4N7O2
and a molecular weight of 595.60 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.
Molecular Properties
| Compound Name | 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol |
| PubChem CID | 58876840 |
| Molecular Formula | C30H29F4N7O2 |
| Molecular Weight | 595.60 g/mol |
| Exact Mass | 595.23 |
| IUPAC Name | 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol |
| SMILES | CCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C30H29F4N7O2/c1-2-4-26-27(38-23-14-20(13-21(16-23)30(32,33)34)19-5-3-6-24(42)15-19)8-7-22(37-26)17-36-40-29-35-18-25(31)28(39-29)41-9-11-43-12-10-41/h3,5-8,13-18,38,42H,2,4,9-12H2,1H3,(H,35,39,40)/b36-17+ |
| InChIKey | MSLGAMNIGPEYTE-KULFSUQXSA-N |
| XLogP | 6.38 |
| TPSA | 107.79 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
| MW ≤ 500 | 595.60 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (CID 58876840) is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is CCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is MSLGAMNIGPEYTE-KULFSUQXSA-N. The full InChI is InChI=1S/C30H29F4N7O2/c1-2-4-26-27(38-23-14-20(13-21(16-23)30(32,33)34)19-5-3-6-24(42)15-19)8-7-22(37-26)17-36-40-29-35-18-25(31)28(39-29)41-9-11-43-12-10-41/h3,5-8,13-18,38,42H,2,4,9-12H2,1H3,(H,35,39,40)/b36-17+.
What are the key properties of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 595.60 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58876840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).