(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate

C23H21F3N6O5 — CID 57472672

About (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate

(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate (PubChem CID 57472672) has the molecular formula C23H21F3N6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
• PubChem CID: 57472672
• Molecular Formula: C23H21F3N6O5
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(C(=O)OC(=O)C(F)(F)F)c3)n(C)c(=O)c21
• InChI: InChI=1S/C23H21F3N6O5/c1-3-4-10-32-16-17(28-21(32)31-11-8-27-9-12-31)29-22(30(2)18(16)33)36-15-7-5-6-14(13-15)19(34)37-20(35)23(24,25)26/h5-7,13,27H,8-12H2,1-2H3
• InChIKey: BQEQKBGLCLYTDI-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	1.60
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) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate (CID 57472672) is (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate is CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(C(=O)OC(=O)C(F)(F)F)c3)n(C)c(=O)c21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate?

The InChIKey is BQEQKBGLCLYTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O5/c1-3-4-10-32-16-17(28-21(32)31-11-8-27-9-12-31)29-22(30(2)18(16)33)36-15-7-5-6-14(13-15)19(34)37-20(35)23(24,25)26/h5-7,13,27H,8-12H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate?

(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate has a molecular weight of 518.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate is sourced from PubChem (CID 57472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).