About 3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008979) has the molecular formula C28H24N6O
and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-cyclopropylethynyl)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-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
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| PubChem CID | 58008979 |
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| Molecular Formula | C28H24N6O |
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| Molecular Weight | 460.54 g/mol |
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| Exact Mass | 460.20 |
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| IUPAC Name | 3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
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| SMILES | Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C28H24N6O/c1-17-6-3-4-9-23(17)34-21(14-20-8-5-7-18(2)24(20)28(34)35)15-33-27-25(26(29)30-16-31-27)22(32-33)13-12-19-10-11-19/h3-9,14,16,19H,10-11,15H2,1-2H3,(H2,29,30,31) |
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| InChIKey | BVZRDCPNICTPGQ-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 91.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.54 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-amino-3-(2-cyclopropylethynyl)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-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008979) is 3-[[4-amino-3-(2-cyclopropylethynyl)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-cyclopropylethynyl)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-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is BVZRDCPNICTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-17-6-3-4-9-23(17)34-21(14-20-8-5-7-18(2)24(20)28(34)35)15-33-27-25(26(29)30-16-31-27)22(32-33)13-12-19-10-11-19/h3-9,14,16,19H,10-11,15H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 460.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).