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

C28H22FN7O3 — CID 25024301

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
• PubChem CID: 25024301
• Molecular Formula: C28H22FN7O3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• 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
• SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4ccc(F)cc4)n3)ncnc12
• 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
• InChIKey: QDBXKNCFHWIHOB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).