About 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008821) has the molecular formula C28H21ClN6O2
and a molecular weight of 508.97 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one |
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| PubChem CID | 58008821 |
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| Molecular Formula | C28H21ClN6O2 |
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| Molecular Weight | 508.97 g/mol |
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| Exact Mass | 508.14 |
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| IUPAC Name | 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one |
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| SMILES | Cc1ccccc1-n1c(Cn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O |
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| InChI | InChI=1S/C28H21ClN6O2/c1-16-6-2-5-9-22(16)35-19(12-17-7-3-4-8-20(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-11-21(29)23(36)13-18/h2-13,15,36H,14H2,1H3,(H2,30,31,32) |
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| InChIKey | FKDXMQANGGTKMN-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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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 | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.97 |
| LogP ≤ 5 | 5.10 |
| 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-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one (CID 58008821) is 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is FKDXMQANGGTKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O2/c1-16-6-2-5-9-22(16)35-19(12-17-7-3-4-8-20(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-11-21(29)23(36)13-18/h2-13,15,36H,14H2,1H3,(H2,30,31,32).
What are the key properties of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 508.97 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).