About 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (PubChem CID 66995902) has the molecular formula C27H34FN7O3
and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.
Molecular Properties
| Compound Name | 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione |
|---|
| PubChem CID | 66995902 |
|---|
| Molecular Formula | C27H34FN7O3 |
|---|
| Molecular Weight | 523.61 g/mol |
|---|
| Exact Mass | 523.27 |
|---|
| IUPAC Name | 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione |
|---|
| SMILES | CCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCNCC(O)CC)n(CCc2ccccc2F)c1=O |
|---|
| InChI | InChI=1S/C27H34FN7O3/c1-3-13-35-26(37)24-25(34(27(35)38)14-9-19-7-5-6-8-22(19)28)32-23(16-20-17-29-10-11-31-20)33(24)15-12-30-18-21(36)4-2/h5-8,10-11,17,21,30,36H,3-4,9,12-16,18H2,1-2H3 |
|---|
| InChIKey | PDKFQSBATUANAS-UHFFFAOYSA-N |
|---|
| XLogP | 1.89 |
|---|
| TPSA | 119.86 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.61 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione 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 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione (CID 66995902) is 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cnccn3)n2CCNCC(O)CC)n(CCc2ccccc2F)c1=O.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
The InChIKey is PDKFQSBATUANAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-3-13-35-26(37)24-25(34(27(35)38)14-9-19-7-5-6-8-22(19)28)32-23(16-20-17-29-10-11-31-20)33(24)15-12-30-18-21(36)4-2/h5-8,10-11,17,21,30,36H,3-4,9,12-16,18H2,1-2H3.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione?
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione has a molecular weight of 523.61 g/mol, XLogP of 1.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66995902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).