About 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 70666942) has the molecular formula C25H26N8O
and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one |
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| PubChem CID | 70666942 |
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| Molecular Formula | C25H26N8O |
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| Molecular Weight | 454.54 g/mol |
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| Exact Mass | 454.22 |
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| IUPAC Name | 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one |
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| SMILES | Cc1ccccc1-n1c(Cn2nc(CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O |
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| InChI | InChI=1S/C25H26N8O/c1-15-8-5-6-11-19(15)33-20(29-17-10-7-9-16(2)21(17)25(33)34)13-32-24-22(23(26)27-14-28-24)18(30-32)12-31(3)4/h5-11,14H,12-13H2,1-4H3,(H2,26,27,28) |
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| InChIKey | QVBXYPGHVKEGDY-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 107.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 454.54 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 70666942) is 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is QVBXYPGHVKEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-15-8-5-6-11-19(15)33-20(29-17-10-7-9-16(2)21(17)25(33)34)13-32-24-22(23(26)27-14-28-24)18(30-32)12-31(3)4/h5-11,14H,12-13H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 454.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 70666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).