About 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25024301) has the molecular formula C28H22FN7O3
and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione |
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| PubChem CID | 25024301 |
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| Molecular Formula | C28H22FN7O3 |
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| Molecular Weight | 523.53 g/mol |
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| Exact Mass | 523.18 |
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| IUPAC Name | 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-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(-c4ccc(F)cc4)n3)ncnc12 |
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| InChI | InChI=1S/C28H22FN7O3/c29-20-8-6-18(7-9-20)22-10-11-36(33-22)26-24-23(31-17-32-26)21(16-30-24)25(37)28(39)35-14-12-34(13-15-35)27(38)19-4-2-1-3-5-19/h1-11,16-17,30H,12-15H2 |
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| InChIKey | QDBXKNCFHWIHOB-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 117.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.53 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25024301) is 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-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(-c4ccc(F)cc4)n3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is QDBXKNCFHWIHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O3/c29-20-8-6-18(7-9-20)22-10-11-36(33-22)26-24-23(31-17-32-26)21(16-30-24)25(37)28(39)35-14-12-34(13-15-35)27(38)19-4-2-1-3-5-19/h1-11,16-17,30H,12-15H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 523.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25024301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).