About 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide
7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide (PubChem CID 167993665) has the molecular formula C28H37FN6O5S
and a molecular weight of 588.71 g/mol. Its IUPAC name is 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide.
Molecular Properties
| Compound Name | 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide |
|---|
| PubChem CID | 167993665 |
|---|
| Molecular Formula | C28H37FN6O5S |
|---|
| Molecular Weight | 588.71 g/mol |
|---|
| Exact Mass | 588.25 |
|---|
| IUPAC Name | 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide |
|---|
| SMILES | Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 |
|---|
| InChI | InChI=1S/C28H37FN6O5S/c1-19-18-30-27(33-26(19)31-20-10-9-11-22(16-20)41(38,39)35-28(2,3)4)32-21-13-14-24(23(29)17-21)40-15-8-6-5-7-12-25(36)34-37/h9-11,13-14,16-18,35,37H,5-8,12,15H2,1-4H3,(H,34,36)(H2,30,31,32,33) |
|---|
| InChIKey | XQYXAGOVMRYFIS-UHFFFAOYSA-N |
|---|
| XLogP | 5.32 |
|---|
| TPSA | 154.57 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 588.71 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide 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 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide (CID 167993665) is 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide is Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide?
The InChIKey is XQYXAGOVMRYFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O5S/c1-19-18-30-27(33-26(19)31-20-10-9-11-22(16-20)41(38,39)35-28(2,3)4)32-21-13-14-24(23(29)17-21)40-15-8-6-5-7-12-25(36)34-37/h9-11,13-14,16-18,35,37H,5-8,12,15H2,1-4H3,(H,34,36)(H2,30,31,32,33).
What are the key properties of 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide?
7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide has a molecular weight of 588.71 g/mol, XLogP of 5.32, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-fluorophenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 167993665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).