About 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 155567575) has the molecular formula C25H18F3N7
and a molecular weight of 473.46 g/mol. Its IUPAC name is 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
Molecular Properties
| Compound Name | 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine |
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| PubChem CID | 155567575 |
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| Molecular Formula | C25H18F3N7 |
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| Molecular Weight | 473.46 g/mol |
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| Exact Mass | 473.16 |
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| IUPAC Name | 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine |
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| SMILES | CCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21 |
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| InChI | InChI=1S/C25H18F3N7/c1-2-35-24-21(22(29)31-14-32-24)20(34-35)10-9-15-5-3-8-19-18(15)11-12-30-23(19)33-17-7-4-6-16(13-17)25(26,27)28/h3-8,11-14H,2H2,1H3,(H,30,33)(H2,29,31,32) |
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| InChIKey | PYQSUPHKTOZYKJ-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 94.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.46 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 155567575) is 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is CCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21.
What is the InChIKey of 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is PYQSUPHKTOZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7/c1-2-35-24-21(22(29)31-14-32-24)20(34-35)10-9-15-5-3-8-19-18(15)11-12-30-23(19)33-17-7-4-6-16(13-17)25(26,27)28/h3-8,11-14H,2H2,1H3,(H,30,33)(H2,29,31,32).
What are the key properties of 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 473.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 155567575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).