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

C19H28F3N7O5 — CID 158200179

IUPACmethane;N-methyl-2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-7-prop-2-enylpurin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESC.C=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)NC)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N7O3.C2HF3O2.CH4/c1-4-7-22-12-13(19-15(22)21-8-5-18-6-9-21)20(3)16(26)23(14(12)25)10-11(24)17-2;3-2(4,5)1(6)7;/h4,18H,1,5-10H2,2-3H3,(H,17,24);(H,6,7);1H4
InChIKeyFIJNAEUDRWDIHG-UHFFFAOYSA-N
MW491.47 g/mol
LogP-0.49
Rot. Bonds5

About 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

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 (PubChem CID 158200179) has the molecular formula C19H28F3N7O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;N-methyl-2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-7-prop-2-enylpurin-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID158200179
Molecular FormulaC19H28F3N7O5
Molecular Weight491.47 g/mol
Exact Mass491.21
IUPAC Namemethane;N-methyl-2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-7-prop-2-enylpurin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESC.C=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)NC)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N7O3.C2HF3O2.CH4/c1-4-7-22-12-13(19-15(22)21-8-5-18-6-9-21)20(3)16(26)23(14(12)25)10-11(24)17-2;3-2(4,5)1(6)7;/h4,18H,1,5-10H2,2-3H3,(H,17,24);(H,6,7);1H4
InChIKeyFIJNAEUDRWDIHG-UHFFFAOYSA-N
XLogP-0.49
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 5-0.49
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-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
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
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-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
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
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
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-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)NC)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FIJNAEUDRWDIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3.C2HF3O2.CH4/c1-4-7-22-12-13(19-15(22)21-8-5-18-6-9-21)20(3)16(26)23(14(12)25)10-11(24)17-2;3-2(4,5)1(6)7;/h4,18H,1,5-10H2,2-3H3,(H,17,24);(H,6,7);1H4.
What are the key properties of 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?
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 has a molecular weight of 491.47 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158200179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).