methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid

C25H27F3N6O6 — CID 162319769

About methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid

methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 162319769) has the molecular formula C25H27F3N6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 162319769
• Molecular Formula: C25H27F3N6O6
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N6O4.C2HF3O2/c1-4-5-13-29-17-19(25-22(29)28-14-11-24-12-15-28)26-23(27(2)20(17)30)33-18(21(31)32-3)16-9-7-6-8-10-16;3-2(4,5)1(6)7/h6-10,18,24H,11-15H2,1-3H3;(H,6,7)
• InChIKey: VNXUSIJKLKOHEL-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 140.81 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	1.49
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 methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 162319769) is methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid?

The InChIKey is VNXUSIJKLKOHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.C2HF3O2/c1-4-5-13-29-17-19(25-22(29)28-14-11-24-12-15-28)26-23(27(2)20(17)30)33-18(21(31)32-3)16-9-7-6-8-10-16;3-2(4,5)1(6)7/h6-10,18,24H,11-15H2,1-3H3;(H,6,7).

What are the key properties of methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid?

methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 564.52 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162319769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).