About 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 58008794) has the molecular formula C29H24N6O3
and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one |
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| PubChem CID | 58008794 |
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| Molecular Formula | C29H24N6O3 |
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| Molecular Weight | 504.55 g/mol |
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| Exact Mass | 504.19 |
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| IUPAC Name | 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one |
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| SMILES | COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C29H24N6O3/c1-17-7-5-8-18-13-20(35(29(37)24(17)18)22-11-3-4-12-23(22)38-2)15-34-28-25(27(30)31-16-32-28)26(33-34)19-9-6-10-21(36)14-19/h3-14,16,36H,15H2,1-2H3,(H2,30,31,32) |
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| InChIKey | AIJMYXQIMTYOJP-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 121.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.55 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (CID 58008794) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The InChIKey is AIJMYXQIMTYOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-17-7-5-8-18-13-20(35(29(37)24(17)18)22-11-3-4-12-23(22)38-2)15-34-28-25(27(30)31-16-32-28)26(33-34)19-9-6-10-21(36)14-19/h3-14,16,36H,15H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 504.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).