About N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 142735680) has the molecular formula C27H20ClF2N7O2
and a molecular weight of 547.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide |
|---|
| PubChem CID | 142735680 |
|---|
| Molecular Formula | C27H20ClF2N7O2 |
|---|
| Molecular Weight | 547.95 g/mol |
|---|
| Exact Mass | 547.13 |
|---|
| IUPAC Name | N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(F)cc2)nn1 |
|---|
| InChI | InChI=1S/C27H20ClF2N7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-7-8-22(30)21(28)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-3-5-17(29)6-4-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33) |
|---|
| InChIKey | RPRAZNCIOCLZNW-UHFFFAOYSA-N |
|---|
| XLogP | 5.65 |
|---|
| TPSA | 106.85 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 547.95 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide 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 N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (CID 142735680) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is RPRAZNCIOCLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-7-8-22(30)21(28)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-3-5-17(29)6-4-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 547.95 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 142735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).