About 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (PubChem CID 146467631) has the molecular formula C26H29FN8O3S
and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.
Molecular Properties
| Compound Name | 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine |
|---|
| PubChem CID | 146467631 |
|---|
| Molecular Formula | C26H29FN8O3S |
|---|
| Molecular Weight | 552.64 g/mol |
|---|
| Exact Mass | 552.21 |
|---|
| IUPAC Name | 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine |
|---|
| SMILES | CS(=O)CCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1 |
|---|
| InChI | InChI=1S/C26H29FN8O3S/c1-39(36)14-13-37-18-4-5-21(19(27)15-18)33-9-6-32(7-10-33)8-11-34-17-29-24-22-16-20(23-3-2-12-38-23)31-35(22)26(28)30-25(24)34/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30) |
|---|
| InChIKey | HGVNERCDFPGJNB-UHFFFAOYSA-N |
|---|
| XLogP | 2.64 |
|---|
| TPSA | 119.95 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine 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-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (CID 146467631) is 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is CS(=O)CCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The InChIKey is HGVNERCDFPGJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-39(36)14-13-37-18-4-5-21(19(27)15-18)33-9-6-32(7-10-33)8-11-34-17-29-24-22-16-20(23-3-2-12-38-23)31-35(22)26(28)30-25(24)34/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30).
What are the key properties of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine has a molecular weight of 552.64 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).