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

C26H31F3N6O6 — CID 22029529

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

1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029529) has the molecular formula C26H31F3N6O6 and a molecular weight of 580.56 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029529
• Molecular Formula: C26H31F3N6O6
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.23
• IUPAC Name: 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2CC=C(C)C)n(C)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N6O4.C2HF3O2/c1-16(2)9-12-29-20-21(26-23(29)28-13-10-25-11-14-28)27(3)24(33)30(22(20)32)15-18(31)17-7-5-6-8-19(17)34-4;3-2(4,5)1(6)7/h5-9,25H,10-15H2,1-4H3;(H,6,7)
• InChIKey: ZOTFMPQZNRQBFS-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 140.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029529) is 1-[2-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is COc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2CC=C(C)C)n(C)c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is ZOTFMPQZNRQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C2HF3O2/c1-16(2)9-12-29-20-21(26-23(29)28-13-10-25-11-14-28)27(3)24(33)30(22(20)32)15-18(31)17-7-5-6-8-19(17)34-4;3-2(4,5)1(6)7/h5-9,25H,10-15H2,1-4H3;(H,6,7).

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

1-[2-(2-methoxyphenyl)-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 580.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)-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 22029529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).