7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C23H25F3N6O4 — CID 22029515

About 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029515) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029515
• Molecular Formula: C23H25F3N6O4
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.19
• IUPAC Name: 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2-c1ccccc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-12-26-17-18(23-20(26)25-13-10-22-11-14-25)27(21(29)24(3)19(17)28)16-9-7-6-8-15(16)2;3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;(H,6,7)
• InChIKey: ARDJKGANBZMJCE-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029515) is 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2-c1ccccc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is ARDJKGANBZMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-12-26-17-18(23-20(26)25-13-10-22-11-14-25)27(21(29)24(3)19(17)28)16-9-7-6-8-15(16)2;3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 506.49 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).