About N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10342655) has the molecular formula C23H26N8O
and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide |
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| PubChem CID | 10342655 |
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| Molecular Formula | C23H26N8O |
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| Molecular Weight | 430.52 g/mol |
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| Exact Mass | 430.22 |
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| IUPAC Name | N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide |
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| SMILES | CC(=O)NCCNc1nc(-c2ccncc2)nc2n[nH]c(CN(C)Cc3ccccc3)c12 |
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| InChI | InChI=1S/C23H26N8O/c1-16(32)25-12-13-26-22-20-19(15-31(2)14-17-6-4-3-5-7-17)29-30-23(20)28-21(27-22)18-8-10-24-11-9-18/h3-11H,12-15H2,1-2H3,(H,25,32)(H2,26,27,28,29,30) |
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| InChIKey | INGCHXVBCVTBMH-UHFFFAOYSA-N |
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| XLogP | 2.59 |
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| TPSA | 111.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 430.52 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10342655) is N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccncc2)nc2n[nH]c(CN(C)Cc3ccccc3)c12.
What is the InChIKey of N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is INGCHXVBCVTBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16(32)25-12-13-26-22-20-19(15-31(2)14-17-6-4-3-5-7-17)29-30-23(20)28-21(27-22)18-8-10-24-11-9-18/h3-11H,12-15H2,1-2H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 430.52 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10342655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).