About 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466188) has the molecular formula C29H17F6N5O3
and a molecular weight of 597.48 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one |
|---|
| PubChem CID | 71466188 |
|---|
| Molecular Formula | C29H17F6N5O3 |
|---|
| Molecular Weight | 597.48 g/mol |
|---|
| Exact Mass | 597.12 |
|---|
| IUPAC Name | 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)c(F)c2)c2c(N)ncnc21 |
|---|
| InChI | InChI=1S/C29H17F6N5O3/c1-13(26-21(14-4-2-5-16(30)10-14)25(41)22-17(31)6-3-7-20(22)42-26)40-28-23(27(36)37-12-38-28)24(39-40)15-8-9-19(18(32)11-15)43-29(33,34)35/h2-13H,1H3,(H2,36,37,38) |
|---|
| InChIKey | TYQNIDOAUJSMMH-UHFFFAOYSA-N |
|---|
| XLogP | 6.77 |
|---|
| TPSA | 109.06 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 597.48 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466188) is 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is TYQNIDOAUJSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N5O3/c1-13(26-21(14-4-2-5-16(30)10-14)25(41)22-17(31)6-3-7-20(22)42-26)40-28-23(27(36)37-12-38-28)24(39-40)15-8-9-19(18(32)11-15)43-29(33,34)35/h2-13H,1H3,(H2,36,37,38).
What are the key properties of 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 597.48 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).