About 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 58008811) has the molecular formula C28H20ClFN6O2
and a molecular weight of 526.96 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one |
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| PubChem CID | 58008811 |
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| Molecular Formula | C28H20ClFN6O2 |
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| Molecular Weight | 526.96 g/mol |
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| Exact Mass | 526.13 |
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| IUPAC Name | 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one |
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| SMILES | Cc1cccc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 |
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| InChI | InChI=1S/C28H20ClFN6O2/c1-15-5-4-6-16-11-18(36(28(38)23(15)16)21-8-3-2-7-20(21)30)13-35-27-24(26(31)32-14-33-27)25(34-35)17-9-10-19(29)22(37)12-17/h2-12,14,37H,13H2,1H3,(H2,31,32,33) |
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| InChIKey | VPPYYNPIWLJMTC-UHFFFAOYSA-N |
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| XLogP | 5.23 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.96 |
| LogP ≤ 5 | 5.23 |
| 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-fluorophenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 58008811) is 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-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-fluorophenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is VPPYYNPIWLJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN6O2/c1-15-5-4-6-16-11-18(36(28(38)23(15)16)21-8-3-2-7-20(21)30)13-35-27-24(26(31)32-14-33-27)25(34-35)17-9-10-19(29)22(37)12-17/h2-12,14,37H,13H2,1H3,(H2,31,32,33).
What are the key properties of 3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 526.96 g/mol, XLogP of 5.23, 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-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).