About 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 129248493) has the molecular formula C28H19F3N6O
and a molecular weight of 512.50 g/mol. Its IUPAC name is 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile |
|---|
| PubChem CID | 129248493 |
|---|
| Molecular Formula | C28H19F3N6O |
|---|
| Molecular Weight | 512.50 g/mol |
|---|
| Exact Mass | 512.16 |
|---|
| IUPAC Name | 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile |
|---|
| SMILES | N#Cc1c(N)ncnc1NCCc1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1 |
|---|
| InChI | InChI=1S/C28H19F3N6O/c29-18-6-7-23-24(17-10-19(30)12-20(31)11-17)21(8-9-34-27-22(13-32)26(33)35-15-36-27)25(28(38)37(23)14-18)16-4-2-1-3-5-16/h1-7,10-12,14-15H,8-9H2,(H3,33,34,35,36) |
|---|
| InChIKey | SYCNGFZAVPHVGD-UHFFFAOYSA-N |
|---|
| XLogP | 4.95 |
|---|
| TPSA | 109.10 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.50 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile 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 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 129248493) is 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NCCc1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SYCNGFZAVPHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O/c29-18-6-7-23-24(17-10-19(30)12-20(31)11-17)21(8-9-34-27-22(13-32)26(33)35-15-36-27)25(28(38)37(23)14-18)16-4-2-1-3-5-16/h1-7,10-12,14-15H,8-9H2,(H3,33,34,35,36).
What are the key properties of 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 512.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129248493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).