1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C17H23F3N6O4 — CID 22029906

IUPAC1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESC=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O2.C2HF3O2/c1-10(2)9-21-11-12(18(3)15(23)19(4)13(11)22)17-14(21)20-7-5-16-6-8-20;3-2(4,5)1(6)7/h16H,1,5-9H2,2-4H3;(H,6,7)
InChIKeyBRIIAPQYHRCHCG-UHFFFAOYSA-N
MW432.40 g/mol
LogP0.05
Rot. Bonds3

About 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029906) has the molecular formula C17H23F3N6O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029906
Molecular FormulaC17H23F3N6O4
Molecular Weight432.40 g/mol
Exact Mass432.17
IUPAC Name1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESC=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O2.C2HF3O2/c1-10(2)9-21-11-12(18(3)15(23)19(4)13(11)22)17-14(21)20-7-5-16-6-8-20;3-2(4,5)1(6)7/h16H,1,5-9H2,2-4H3;(H,6,7)
InChIKeyBRIIAPQYHRCHCG-UHFFFAOYSA-N
XLogP0.05
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(2-methylprop-2-enyl)-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

Related Compounds

1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
methane;N-methyl-2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-7-prop-2-enylpurin-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 158200179
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
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22029955
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029906) is 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is C=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BRIIAPQYHRCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2.C2HF3O2/c1-10(2)9-21-11-12(18(3)15(23)19(4)13(11)22)17-14(21)20-7-5-16-6-8-20;3-2(4,5)1(6)7/h16H,1,5-9H2,2-4H3;(H,6,7).
What are the key properties of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).