About 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 129151832) has the molecular formula C24H22N6O3
and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
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| PubChem CID | 129151832 |
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| Molecular Formula | C24H22N6O3 |
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| Molecular Weight | 442.48 g/mol |
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| Exact Mass | 442.18 |
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| IUPAC Name | 3-[[4-amino-3-(dihydroxymethyl)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(O)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C24H22N6O3/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(28-29)24(32)33)21(25)26-12-27-22/h3-10,12,24,32-33H,11H2,1-2H3,(H2,25,26,27) |
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| InChIKey | XXKSPNZDVJCPJK-UHFFFAOYSA-N |
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| XLogP | 2.36 |
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| TPSA | 132.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 442.48 |
| LogP ≤ 5 | 2.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 129151832) is 3-[[4-amino-3-(dihydroxymethyl)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-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(C(O)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is XXKSPNZDVJCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(28-29)24(32)33)21(25)26-12-27-22/h3-10,12,24,32-33H,11H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 442.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(dihydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 129151832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).