1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C23H28N6O3 — CID 16857373

IUPAC1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2CCOC)n1
InChIInChI=1S/C23H28N6O3/c1-5-17-14-18(6-2)29(25-17)22-24-20-19(27(22)12-13-32-4)21(30)28(23(31)26(20)3)15-16-10-8-7-9-11-16/h7-11,14H,5-6,12-13,15H2,1-4H3
InChIKeyPRKXGDUEMMEZLF-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.90
Rot. Bonds8

About 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 16857373) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID16857373
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2CCOC)n1
InChIInChI=1S/C23H28N6O3/c1-5-17-14-18(6-2)29(25-17)22-24-20-19(27(22)12-13-32-4)21(30)28(23(31)26(20)3)15-16-10-8-7-9-11-16/h7-11,14H,5-6,12-13,15H2,1-4H3
InChIKeyPRKXGDUEMMEZLF-UHFFFAOYSA-N
XLogP1.90
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 16855718
8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
CID 16856693
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16855410
1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 16857373) is 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2CCOC)n1.
What is the InChIKey of 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is PRKXGDUEMMEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-5-17-14-18(6-2)29(25-17)22-24-20-19(27(22)12-13-32-4)21(30)28(23(31)26(20)3)15-16-10-8-7-9-11-16/h7-11,14H,5-6,12-13,15H2,1-4H3.
What are the key properties of 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 16857373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).