About 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 159702364) has the molecular formula C26H20FN5O2
and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
Molecular Properties
| Compound Name | 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid |
|---|
| PubChem CID | 159702364 |
|---|
| Molecular Formula | C26H20FN5O2 |
|---|
| Molecular Weight | 453.48 g/mol |
|---|
| Exact Mass | 453.16 |
|---|
| IUPAC Name | 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid |
|---|
| SMILES | Cc1cc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCc4cccnc4)nc23)ccc1F |
|---|
| InChI | InChI=1S/C26H20FN5O2/c1-15-11-18(6-8-21(15)27)30-25-24-20(19-7-5-17(26(33)34)12-22(19)31-25)14-29-23(32-24)9-4-16-3-2-10-28-13-16/h2-3,5-8,10-14H,4,9H2,1H3,(H,30,31)(H,33,34) |
|---|
| InChIKey | XCXCYAXDSOEESI-UHFFFAOYSA-N |
|---|
| XLogP | 5.25 |
|---|
| TPSA | 100.89 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 453.48 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid 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 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 159702364) is 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is Cc1cc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCc4cccnc4)nc23)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is XCXCYAXDSOEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-15-11-18(6-8-21(15)27)30-25-24-20(19-7-5-17(26(33)34)12-22(19)31-25)14-29-23(32-24)9-4-16-3-2-10-28-13-16/h2-3,5-8,10-14H,4,9H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 159702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).