2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid

C25H27F3N6O6 — CID 22029616

About 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid

2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid (PubChem CID 22029616) has the molecular formula C25H27F3N6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 22029616
• Molecular Formula: C25H27F3N6O6
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(=O)c1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N6O4.C2HF3O2/c1-3-4-12-28-18-19(25-22(28)27-13-10-24-11-14-27)26(2)23(32)29(20(18)30)15-16-33-21(31)17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,24H,10-16H2,1-2H3;(H,6,7)
• InChIKey: CFNLXSGMWCCENI-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 140.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid (CID 22029616) is 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(=O)c1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is CFNLXSGMWCCENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.C2HF3O2/c1-3-4-12-28-18-19(25-22(28)27-13-10-24-11-14-27)26(2)23(32)29(20(18)30)15-16-33-21(31)17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,24H,10-16H2,1-2H3;(H,6,7).

What are the key properties of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid?

2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 564.52 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).