(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate

C20H23F3N6O5 — CID 87803029

About (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate

(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate (PubChem CID 87803029) has the molecular formula C20H23F3N6O5 and a molecular weight of 484.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
• PubChem CID: 87803029
• Molecular Formula: C20H23F3N6O5
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.17
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(OC(CC)C(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21
• InChI: InChI=1S/C20H23F3N6O5/c1-4-6-9-29-13-14(25-18(29)28-10-7-24-8-11-28)26-19(27(3)15(13)30)33-12(5-2)16(31)34-17(32)20(21,22)23/h12,24H,5,7-11H2,1-3H3
• InChIKey: XHLAVRSXRHKCOP-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate (CID 87803029) is (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate is CC#CCn1c(N2CCNCC2)nc2nc(OC(CC)C(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate?

The InChIKey is XHLAVRSXRHKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O5/c1-4-6-9-29-13-14(25-18(29)28-10-7-24-8-11-28)26-19(27(3)15(13)30)33-12(5-2)16(31)34-17(32)20(21,22)23/h12,24H,5,7-11H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate?

(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate has a molecular weight of 484.44 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate is sourced from PubChem (CID 87803029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).