About N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155542715) has the molecular formula C27H28ClFN8O3
and a molecular weight of 567.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide |
|---|
| PubChem CID | 155542715 |
|---|
| Molecular Formula | C27H28ClFN8O3 |
|---|
| Molecular Weight | 567.03 g/mol |
|---|
| Exact Mass | 566.20 |
|---|
| IUPAC Name | N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCN2CCOCC2)nn1 |
|---|
| InChI | InChI=1S/C27H28ClFN8O3/c1-2-26(38)33-24-13-20-23(30-17-31-27(20)32-18-4-5-22(29)21(28)12-18)14-25(24)40-16-19-15-37(35-34-19)7-3-6-36-8-10-39-11-9-36/h2,4-5,12-15,17H,1,3,6-11,16H2,(H,33,38)(H,30,31,32) |
|---|
| InChIKey | DFDUYVRHGNUQHL-UHFFFAOYSA-N |
|---|
| XLogP | 4.18 |
|---|
| TPSA | 119.32 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 567.03 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (CID 155542715) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCN2CCOCC2)nn1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is DFDUYVRHGNUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O3/c1-2-26(38)33-24-13-20-23(30-17-31-27(20)32-18-4-5-22(29)21(28)12-18)14-25(24)40-16-19-15-37(35-34-19)7-3-6-36-8-10-39-11-9-36/h2,4-5,12-15,17H,1,3,6-11,16H2,(H,33,38)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 567.03 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155542715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).