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

C19H27F3N6O5 — CID 22029936

IUPAC1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCO)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O3.C2HF3O2/c1-12(2)4-7-22-13-14(19-16(22)21-8-5-18-6-9-21)20(3)17(26)23(10-11-24)15(13)25;3-2(4,5)1(6)7/h4,18,24H,5-11H2,1-3H3;(H,6,7)
InChIKeyLBKSYUINKNHPJI-UHFFFAOYSA-N
MW476.46 g/mol
LogP-0.10
Rot. Bonds5

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

1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029936) has the molecular formula C19H27F3N6O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029936
Molecular FormulaC19H27F3N6O5
Molecular Weight476.46 g/mol
Exact Mass476.20
IUPAC Name1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCO)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O3.C2HF3O2/c1-12(2)4-7-22-13-14(19-16(22)21-8-5-18-6-9-21)20(3)17(26)23(10-11-24)15(13)25;3-2(4,5)1(6)7/h4,18,24H,5-11H2,1-3H3;(H,6,7)
InChIKeyLBKSYUINKNHPJI-UHFFFAOYSA-N
XLogP-0.10
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 157191086
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
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
methane;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 159936155
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029945
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
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
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
[1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 91513210
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029936) is 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCO)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LBKSYUINKNHPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3.C2HF3O2/c1-12(2)4-7-22-13-14(19-16(22)21-8-5-18-6-9-21)20(3)17(26)23(10-11-24)15(13)25;3-2(4,5)1(6)7/h4,18,24H,5-11H2,1-3H3;(H,6,7).
What are the key properties of 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 476.46 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).