[2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C20H24F3N7O4S — CID 57472659

About [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 57472659) has the molecular formula C20H24F3N7O4S and a molecular weight of 515.52 g/mol. Its IUPAC name is [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 57472659
• Molecular Formula: C20H24F3N7O4S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.16
• IUPAC Name: [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(SCCNC(=O)COC(=O)C(F)(F)F)n(C)c(=O)c21
• InChI: InChI=1S/C20H24F3N7O4S/c1-3-4-8-30-14-15(26-18(30)29-9-5-24-6-10-29)27-19(28(2)16(14)32)35-11-7-25-13(31)12-34-17(33)20(21,22)23/h24H,5-12H2,1-2H3,(H,25,31)
• InChIKey: VBVMOEIAYUGIEY-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 57472659) is [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCNCC2)nc2nc(SCCNC(=O)COC(=O)C(F)(F)F)n(C)c(=O)c21.

What is the InChIKey of [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is VBVMOEIAYUGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O4S/c1-3-4-8-30-14-15(26-18(30)29-9-5-24-6-10-29)27-19(28(2)16(14)32)35-11-7-25-13(31)12-34-17(33)20(21,22)23/h24H,5-12H2,1-2H3,(H,25,31).

What are the key properties of [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 515.52 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).