About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (PubChem CID 58008857) has the molecular formula C30H25FN6O2
and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one |
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| PubChem CID | 58008857 |
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| Molecular Formula | C30H25FN6O2 |
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| Molecular Weight | 520.57 g/mol |
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| Exact Mass | 520.20 |
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| IUPAC Name | 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one |
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| SMILES | CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C30H25FN6O2/c1-3-18-8-4-5-10-24(18)37-22(12-19-9-6-7-17(2)25(19)30(37)39)15-36-29-26(28(32)33-16-34-29)27(35-36)20-11-21(31)14-23(38)13-20/h4-14,16,38H,3,15H2,1-2H3,(H2,32,33,34) |
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| InChIKey | XMBGXEUSSOESCL-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 111.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.57 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (CID 58008857) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
The InChIKey is XMBGXEUSSOESCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-3-18-8-4-5-10-24(18)37-22(12-19-9-6-7-17(2)25(19)30(37)39)15-36-29-26(28(32)33-16-34-29)27(35-36)20-11-21(31)14-23(38)13-20/h4-14,16,38H,3,15H2,1-2H3,(H2,32,33,34).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one has a molecular weight of 520.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).