About 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 91350123) has the molecular formula C29H24FN7O
and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.
Molecular Properties
| Compound Name | 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol |
|---|
| PubChem CID | 91350123 |
|---|
| Molecular Formula | C29H24FN7O |
|---|
| Molecular Weight | 505.56 g/mol |
|---|
| Exact Mass | 505.20 |
|---|
| IUPAC Name | 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol |
|---|
| SMILES | CCc1cc(-c2nc(/N=N/Cc3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)ncc2F)ccn1 |
|---|
| InChI | InChI=1S/C29H24FN7O/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/h3-16,18,35,38H,2,17H2,1H3/b37-34+ |
|---|
| InChIKey | MJCVLKDZJDNBJC-NFSLGCCLSA-N |
|---|
| XLogP | 7.04 |
|---|
| TPSA | 108.54 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.56 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]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-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 91350123) is 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1cc(-c2nc(/N=N/Cc3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)ncc2F)ccn1.
What is the InChIKey of 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is MJCVLKDZJDNBJC-NFSLGCCLSA-N. The full InChI is InChI=1S/C29H24FN7O/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/h3-16,18,35,38H,2,17H2,1H3/b37-34+.
What are the key properties of 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 505.56 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[[[4-(2-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 91350123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).