About 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide
2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide (PubChem CID 89389616) has the molecular formula C27H27N8O2+
and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide.
Molecular Properties
| Compound Name | 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide |
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| PubChem CID | 89389616 |
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| Molecular Formula | C27H27N8O2+ |
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| Molecular Weight | 495.57 g/mol |
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| Exact Mass | 495.23 |
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| IUPAC Name | 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide |
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| SMILES | CC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2nccc(C)n2)=N1 |
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| InChI | InChI=1S/C27H26N8O2/c1-3-8-23(36)34-15-7-6-11-21(34)24-22-17-29-14-16-35(22,28)25(32-24)19-9-4-5-10-20(19)26(37)33-27-30-13-12-18(2)31-27/h4-5,9-10,12-14,16-17,21H,6-7,11,15,28H2,1-2H3/p+1 |
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| InChIKey | GXOHQNNDNCMKQJ-UHFFFAOYSA-O |
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| XLogP | 2.66 |
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| TPSA | 125.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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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 | 495.57 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide?
The IUPAC name of 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide (CID 89389616) is 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide?
The canonical SMILES for 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide is CC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2nccc(C)n2)=N1.
What is the InChIKey of 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide?
The InChIKey is GXOHQNNDNCMKQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N8O2/c1-3-8-23(36)34-15-7-6-11-21(34)24-22-17-29-14-16-35(22,28)25(32-24)19-9-4-5-10-20(19)26(37)33-27-30-13-12-18(2)31-27/h4-5,9-10,12-14,16-17,21H,6-7,11,15,28H2,1-2H3/p+1.
What are the key properties of 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide?
2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide has a molecular weight of 495.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 89389616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).