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

C21H27F3N6O5 — CID 22029694

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

7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029694) has the molecular formula C21H27F3N6O5 and a molecular weight of 500.48 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029694
• Molecular Formula: C21H27F3N6O5
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.20
• IUPAC Name: 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC1CCCO1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N6O3.C2HF3O2/c1-3-4-9-24-15-16(21-18(24)23-10-7-20-8-11-23)25(13-14-6-5-12-28-14)19(27)22(2)17(15)26;3-2(4,5)1(6)7/h14,20H,5-13H2,1-2H3;(H,6,7)
• InChIKey: AWHXYWMEJDWPMC-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029694) is 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC1CCCO1.O=C(O)C(F)(F)F.

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

The InChIKey is AWHXYWMEJDWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3.C2HF3O2/c1-3-4-9-24-15-16(21-18(24)23-10-7-20-8-11-23)25(13-14-6-5-12-28-14)19(27)22(2)17(15)26;3-2(4,5)1(6)7/h14,20H,5-13H2,1-2H3;(H,6,7).

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

7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 500.48 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).