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

C22H29F3N6O5 — CID 22029552

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

7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029552) has the molecular formula C22H29F3N6O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029552
• Molecular Formula: C22H29F3N6O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.22
• IUPAC Name: 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N6O3.C2HF3O2/c1-6-7-10-25-15-16(22-18(25)24-11-8-21-9-12-24)26(13-14(27)20(2,3)4)19(29)23(5)17(15)28;3-2(4,5)1(6)7/h21H,8-13H2,1-5H3;(H,6,7)
• InChIKey: VAORQJMWBKGTKB-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	0.58
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-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029552) is 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)C(C)(C)C.O=C(O)C(F)(F)F.

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

The InChIKey is VAORQJMWBKGTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3.C2HF3O2/c1-6-7-10-25-15-16(22-18(25)24-11-8-21-9-12-24)26(13-14(27)20(2,3)4)19(29)23(5)17(15)28;3-2(4,5)1(6)7/h21H,8-13H2,1-5H3;(H,6,7).

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

7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 514.51 g/mol, XLogP of 0.58, 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-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).