About 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11225899) has the molecular formula C26H28FN7O3
and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide |
|---|
| PubChem CID | 11225899 |
|---|
| Molecular Formula | C26H28FN7O3 |
|---|
| Molecular Weight | 505.55 g/mol |
|---|
| Exact Mass | 505.22 |
|---|
| IUPAC Name | 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide |
|---|
| SMILES | COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNC1CC1 |
|---|
| InChI | InChI=1S/C26H28FN7O3/c1-36-23-11-21-22(12-24(23)37-9-3-8-28-18-6-7-18)29-16-30-26(21)33-20-13-31-34(14-20)15-25(35)32-19-5-2-4-17(27)10-19/h2,4-5,10-14,16,18,28H,3,6-9,15H2,1H3,(H,32,35)(H,29,30,33) |
|---|
| InChIKey | SUNXHHXPVYSZAJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.88 |
|---|
| TPSA | 115.22 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.55 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide 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 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 11225899) is 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNC1CC1.
What is the InChIKey of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is SUNXHHXPVYSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-36-23-11-21-22(12-24(23)37-9-3-8-28-18-6-7-18)29-16-30-26(21)33-20-13-31-34(14-20)15-25(35)32-19-5-2-4-17(27)10-19/h2,4-5,10-14,16,18,28H,3,6-9,15H2,1H3,(H,32,35)(H,29,30,33).
What are the key properties of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 505.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11225899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).