About 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665788) has the molecular formula C30H21F4N5O3
and a molecular weight of 575.52 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.
Molecular Properties
| Compound Name | 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde |
|---|
| PubChem CID | 174665788 |
|---|
| Molecular Formula | C30H21F4N5O3 |
|---|
| Molecular Weight | 575.52 g/mol |
|---|
| Exact Mass | 575.16 |
|---|
| IUPAC Name | 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde |
|---|
| SMILES | CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
|---|
| InChI | InChI=1S/C30H21F4N5O3/c1-16(27-24(17-6-4-8-19(31)12-17)22(14-40)21-10-2-3-11-23(21)41-27)39-29-25(28(35)36-15-37-29)26(38-39)18-7-5-9-20(13-18)42-30(32,33)34/h2-16,22H,1H3,(H2,35,36,37) |
|---|
| InChIKey | BNSSAPYBQJSRJK-UHFFFAOYSA-N |
|---|
| XLogP | 6.46 |
|---|
| TPSA | 105.15 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 575.52 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde 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-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665788) is 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2cccc(OC(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is BNSSAPYBQJSRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N5O3/c1-16(27-24(17-6-4-8-19(31)12-17)22(14-40)21-10-2-3-11-23(21)41-27)39-29-25(28(35)36-15-37-29)26(38-39)18-7-5-9-20(13-18)42-30(32,33)34/h2-16,22H,1H3,(H2,35,36,37).
What are the key properties of 2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 575.52 g/mol, XLogP of 6.46, 6 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-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).