1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid

C25H32F4N6O4 — CID 157191086

About 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid

1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid (PubChem CID 157191086) has the molecular formula C25H32F4N6O4 and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 157191086
• Molecular Formula: C25H32F4N6O4
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
• SMILES: C.CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27FN6O2.C2HF3O2.CH4/c1-15(2)8-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(3)22(31)29(20(18)30)14-16-6-4-5-7-17(16)23;3-2(4,5)1(6)7;/h4-8,24H,9-14H2,1-3H3;(H,6,7);1H4
• InChIKey: RGOJFIVTLKKEFU-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid (CID 157191086) is 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid is C.CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid?

The InChIKey is RGOJFIVTLKKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2.C2HF3O2.CH4/c1-15(2)8-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(3)22(31)29(20(18)30)14-16-6-4-5-7-17(16)23;3-2(4,5)1(6)7;/h4-8,24H,9-14H2,1-3H3;(H,6,7);1H4.

What are the key properties of 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid?

1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid has a molecular weight of 556.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157191086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).