About 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008971) has the molecular formula C32H26N8O
and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
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| PubChem CID | 58008971 |
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| Molecular Formula | C32H26N8O |
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| Molecular Weight | 538.62 g/mol |
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| Exact Mass | 538.22 |
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| IUPAC Name | 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
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| SMILES | Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)ccc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C32H26N8O/c1-18-6-3-4-9-25(18)40-23(15-21-8-5-7-19(2)27(21)32(40)41)16-39-31-28(30(34)35-17-36-31)29(38-39)22-10-12-24-20(14-22)11-13-26(33)37-24/h3-15,17H,16H2,1-2H3,(H2,33,37)(H2,34,35,36) |
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| InChIKey | JQWXQTVENNRBFY-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 130.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.62 |
| LogP ≤ 5 | 5.18 |
| 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-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008971) is 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)ccc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is JQWXQTVENNRBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N8O/c1-18-6-3-4-9-25(18)40-23(15-21-8-5-7-19(2)27(21)32(40)41)16-39-31-28(30(34)35-17-36-31)29(38-39)22-10-12-24-20(14-22)11-13-26(33)37-24/h3-15,17H,16H2,1-2H3,(H2,33,37)(H2,34,35,36).
What are the key properties of 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 538.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).