N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide

C19H29N7O3 — CID 22029466

IUPACN-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
SMILESCCNC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-5-21-14(27)12-26-17(28)15-16(23(4)19(26)29)22-18(24-10-7-20-8-11-24)25(15)9-6-13(2)3/h6,20H,5,7-12H2,1-4H3,(H,21,27)
InChIKeyUCJQFZZUMXCWGA-UHFFFAOYSA-N
MW403.49 g/mol
LogP-0.59
Rot. Bonds6

About N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide

N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide (PubChem CID 22029466) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
PubChem CID22029466
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC NameN-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
SMILESCCNC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C19H29N7O3/c1-5-21-14(27)12-26-17(28)15-16(23(4)19(26)29)22-18(24-10-7-20-8-11-24)25(15)9-6-13(2)3/h6,20H,5,7-12H2,1-4H3,(H,21,27)
InChIKeyUCJQFZZUMXCWGA-UHFFFAOYSA-N
XLogP-0.59
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
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
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
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
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
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-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 157191086
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
3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029386
[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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide (CID 22029466) is N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide is CCNC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2CC=C(C)C)n(C)c1=O.
What is the InChIKey of N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
The InChIKey is UCJQFZZUMXCWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-5-21-14(27)12-26-17(28)15-16(23(4)19(26)29)22-18(24-10-7-20-8-11-24)25(15)9-6-13(2)3/h6,20H,5,7-12H2,1-4H3,(H,21,27).
What are the key properties of N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide?
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide has a molecular weight of 403.49 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide is sourced from PubChem (CID 22029466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).