1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C27H33F3N6O7 — CID 22029945

About 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029945) has the molecular formula C27H33F3N6O7 and a molecular weight of 610.59 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029945
• Molecular Formula: C27H33F3N6O7
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.24
• IUPAC Name: 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(OC)c(C(=O)Cn2c(=O)c3c(nc(N4CCNCC4)n3CC=C(C)C)n(C)c2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N6O5.C2HF3O2/c1-16(2)8-11-30-21-22(27-24(30)29-12-9-26-10-13-29)28(3)25(34)31(23(21)33)15-19(32)18-14-17(35-4)6-7-20(18)36-5;3-2(4,5)1(6)7/h6-8,14,26H,9-13,15H2,1-5H3;(H,6,7)
• InChIKey: FFQTXJSNHAKAEJ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 149.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029945) is 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(C(=O)Cn2c(=O)c3c(nc(N4CCNCC4)n3CC=C(C)C)n(C)c2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is FFQTXJSNHAKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5.C2HF3O2/c1-16(2)8-11-30-21-22(27-24(30)29-12-9-26-10-13-29)28(3)25(34)31(23(21)33)15-19(32)18-14-17(35-4)6-7-20(18)36-5;3-2(4,5)1(6)7/h6-8,14,26H,9-13,15H2,1-5H3;(H,6,7).

What are the key properties of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 610.59 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).