About 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 136593379) has the molecular formula C28H19F2N5O2S
and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
Molecular Properties
| Compound Name | 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one |
|---|
| PubChem CID | 136593379 |
|---|
| Molecular Formula | C28H19F2N5O2S |
|---|
| Molecular Weight | 527.56 g/mol |
|---|
| Exact Mass | 527.12 |
|---|
| IUPAC Name | 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one |
|---|
| SMILES | CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(S)cc2)c2c(N)ncnc21 |
|---|
| InChI | InChI=1S/C28H19F2N5O2S/c1-14(35-28-23(27(31)32-13-33-28)24(34-35)15-8-10-18(38)11-9-15)26-21(16-4-2-5-17(29)12-16)25(36)22-19(30)6-3-7-20(22)37-26/h2-14,38H,1H3,(H2,31,32,33) |
|---|
| InChIKey | FOEJWTYPEJWYGA-UHFFFAOYSA-N |
|---|
| XLogP | 6.03 |
|---|
| TPSA | 99.83 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 527.56 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one 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 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 136593379) is 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(S)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is FOEJWTYPEJWYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O2S/c1-14(35-28-23(27(31)32-13-33-28)24(34-35)15-8-10-18(38)11-9-15)26-21(16-4-2-5-17(29)12-16)25(36)22-19(30)6-3-7-20(22)37-26/h2-14,38H,1H3,(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 527.56 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 136593379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).