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

C22H31F3N6O5 — CID 22029580

IUPAC1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O3.C2HF3O2/c1-14(2)6-9-25-16-17(22-19(25)24-10-7-21-8-11-24)26(13-15-5-4-12-29-15)20(28)23(3)18(16)27;3-2(4,5)1(6)7/h6,15,21H,4-5,7-13H2,1-3H3;(H,6,7)
InChIKeyWJDQHIYGBXCTCV-UHFFFAOYSA-N
MW516.52 g/mol
LogP1.08
Rot. Bonds5

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

1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029580) has the molecular formula C22H31F3N6O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029580
Molecular FormulaC22H31F3N6O5
Molecular Weight516.52 g/mol
Exact Mass516.23
IUPAC Name1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O3.C2HF3O2/c1-14(2)6-9-25-16-17(22-19(25)24-10-7-21-8-11-24)26(13-15-5-4-12-29-15)20(28)23(3)18(16)27;3-2(4,5)1(6)7/h6,15,21H,4-5,7-13H2,1-3H3;(H,6,7)
InChIKeyWJDQHIYGBXCTCV-UHFFFAOYSA-N
XLogP1.08
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029580) is 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WJDQHIYGBXCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3.C2HF3O2/c1-14(2)6-9-25-16-17(22-19(25)24-10-7-21-8-11-24)26(13-15-5-4-12-29-15)20(28)23(3)18(16)27;3-2(4,5)1(6)7/h6,15,21H,4-5,7-13H2,1-3H3;(H,6,7).
What are the key properties of 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(3-methylbut-2-enyl)-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).