2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide

C19H25N7O3 — CID 16857086

IUPAC2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
SMILESC=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C19H25N7O3/c1-6-12-8-13(7-2)26(22-12)18-21-16-15(24(18)9-11(3)4)17(28)25(10-14(20)27)19(29)23(16)5/h8H,3,6-7,9-10H2,1-2,4-5H3,(H2,20,27)
InChIKeyXWMBJDGUBHRCTJ-UHFFFAOYSA-N
MW399.46 g/mol
LogP0.27
Rot. Bonds7

About 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide

2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide (PubChem CID 16857086) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide.

Molecular Properties

Compound Name2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
PubChem CID16857086
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
SMILESC=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C19H25N7O3/c1-6-12-8-13(7-2)26(22-12)18-21-16-15(24(18)9-11(3)4)17(28)25(10-14(20)27)19(29)23(16)5/h8H,3,6-7,9-10H2,1-2,4-5H3,(H2,20,27)
InChIKeyXWMBJDGUBHRCTJ-UHFFFAOYSA-N
XLogP0.27
TPSA122.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
CID 16856693
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 42065507
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 16857373
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
CID 16855027
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide?
The IUPAC name of 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide (CID 16857086) is 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide.
What is the SMILES notation for 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide?
The canonical SMILES for 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide is C=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C.
What is the InChIKey of 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide?
The InChIKey is XWMBJDGUBHRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-6-12-8-13(7-2)26(22-12)18-21-16-15(24(18)9-11(3)4)17(28)25(10-14(20)27)19(29)23(16)5/h8H,3,6-7,9-10H2,1-2,4-5H3,(H2,20,27).
What are the key properties of 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide?
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide has a molecular weight of 399.46 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide is sourced from PubChem (CID 16857086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).