About 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 59729307) has the molecular formula C27H22N8O3
and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.
Molecular Properties
| Compound Name | 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione |
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| PubChem CID | 59729307 |
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| Molecular Formula | C27H22N8O3 |
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| Molecular Weight | 506.53 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione |
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| SMILES | O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4ccccn4)n3)ncnc12 |
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| InChI | InChI=1S/C27H22N8O3/c36-24(27(38)34-14-12-33(13-15-34)26(37)18-6-2-1-3-7-18)19-16-29-23-22(19)30-17-31-25(23)35-11-9-21(32-35)20-8-4-5-10-28-20/h1-11,16-17,29H,12-15H2 |
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| InChIKey | BIZJRTZNPCAMOO-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 129.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.53 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 59729307) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4ccccn4)n3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is BIZJRTZNPCAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3/c36-24(27(38)34-14-12-33(13-15-34)26(37)18-6-2-1-3-7-18)19-16-29-23-22(19)30-17-31-25(23)35-11-9-21(32-35)20-8-4-5-10-28-20/h1-11,16-17,29H,12-15H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 506.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 59729307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).