6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C24H31FN7O2+ — CID 73329132

About 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73329132) has the molecular formula C24H31FN7O2+ and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73329132
• Molecular Formula: C24H31FN7O2+
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.25
• IUPAC Name: 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](CCCN2CCN(c3ccc(F)cc3)CC2)c2n1C1C(=O)N(C)C(=O)N(C)C1=N2
• InChI: InChI=1S/C24H31FN7O2/c1-16-17(2)32-20-21(27(3)24(34)28(4)22(20)33)26-23(32)31(16)11-5-10-29-12-14-30(15-13-29)19-8-6-18(25)7-9-19/h6-9,20H,5,10-15H2,1-4H3/q+1
• InChIKey: UDHNIGQWRPYXCT-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 68.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73329132) is 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

What is the SMILES notation for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The canonical SMILES for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCCN2CCN(c3ccc(F)cc3)CC2)c2n1C1C(=O)N(C)C(=O)N(C)C1=N2.

What is the InChIKey of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The InChIKey is UDHNIGQWRPYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN7O2/c1-16-17(2)32-20-21(27(3)24(34)28(4)22(20)33)26-23(32)31(16)11-5-10-29-12-14-30(15-13-29)19-8-6-18(25)7-9-19/h6-9,20H,5,10-15H2,1-4H3/q+1.

What are the key properties of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 468.56 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73329132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).