About 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 135437052) has the molecular formula C23H24N6OS
and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
Molecular Properties
| Compound Name | 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide |
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| PubChem CID | 135437052 |
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| Molecular Formula | C23H24N6OS |
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| Molecular Weight | 432.55 g/mol |
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| Exact Mass | 432.17 |
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| IUPAC Name | 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide |
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| SMILES | [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccc(C)cc2)n1-c1cccc(C)c1 |
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| InChI | InChI=1S/C23H24N6OS/c1-14-7-9-17(10-8-14)12-25-19(30)13-31-23-26-22-20(16(3)27-28-22)21(24)29(23)18-6-4-5-15(2)11-18/h4-11,24H,12-13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+ |
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| InChIKey | XBCMNNXRLUZJFO-DARPEHSRSA-N |
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| XLogP | 3.56 |
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| TPSA | 99.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 432.55 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 135437052) is 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccc(C)cc2)n1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XBCMNNXRLUZJFO-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-14-7-9-17(10-8-14)12-25-19(30)13-31-23-26-22-20(16(3)27-28-22)21(24)29(23)18-6-4-5-15(2)11-18/h4-11,24H,12-13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 135437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).