About ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate
ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate (PubChem CID 57335690) has the molecular formula C32H28FN5O6
and a molecular weight of 597.60 g/mol. Its IUPAC name is ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate.
Molecular Properties
| Compound Name | ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate |
|---|
| PubChem CID | 57335690 |
|---|
| Molecular Formula | C32H28FN5O6 |
|---|
| Molecular Weight | 597.60 g/mol |
|---|
| Exact Mass | 597.20 |
|---|
| IUPAC Name | ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate |
|---|
| SMILES | CCOC(=O)c1cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)cc(-c2c(F)cccc2OC)c1 |
|---|
| InChI | InChI=1S/C32H28FN5O6/c1-5-44-31(40)19-11-18(27-24(33)7-6-8-26(27)41-2)12-20(13-19)37-28-21-10-9-17(14-25(21)35-16-23(28)29(34)39)22-15-36-32(43-4)38-30(22)42-3/h6-16H,5H2,1-4H3,(H2,34,39)(H,35,37) |
|---|
| InChIKey | SGXMZWXEGBNMDF-UHFFFAOYSA-N |
|---|
| XLogP | 5.54 |
|---|
| TPSA | 147.78 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 597.60 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate 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 ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate?
The IUPAC name of ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate (CID 57335690) is ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate.
What is the SMILES notation for ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate?
The canonical SMILES for ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate is CCOC(=O)c1cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)cc(-c2c(F)cccc2OC)c1.
What is the InChIKey of ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate?
The InChIKey is SGXMZWXEGBNMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O6/c1-5-44-31(40)19-11-18(27-24(33)7-6-8-26(27)41-2)12-20(13-19)37-28-21-10-9-17(14-25(21)35-16-23(28)29(34)39)22-15-36-32(43-4)38-30(22)42-3/h6-16H,5H2,1-4H3,(H2,34,39)(H,35,37).
What are the key properties of ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate?
ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate has a molecular weight of 597.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(2-fluoro-6-methoxyphenyl)benzoate is sourced from PubChem (CID 57335690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).