8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

C23H28N6O3 — CID 42065507

IUPAC8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccc(OC)cc4)c(=O)n3C)n2CC)n1
InChIInChI=1S/C23H28N6O3/c1-6-16-13-17(7-2)29(25-16)22-24-20-19(27(22)8-3)21(30)28(23(31)26(20)4)14-15-9-11-18(32-5)12-10-15/h9-13H,6-8,14H2,1-5H3
InChIKeyVDVQMKIUXALGTB-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.28
Rot. Bonds7

About 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 42065507) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID42065507
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccc(OC)cc4)c(=O)n3C)n2CC)n1
InChIInChI=1S/C23H28N6O3/c1-6-16-13-17(7-2)29(25-16)22-24-20-19(27(22)8-3)21(30)28(23(31)26(20)4)14-15-9-11-18(32-5)12-10-15/h9-13H,6-8,14H2,1-5H3
InChIKeyVDVQMKIUXALGTB-UHFFFAOYSA-N
XLogP2.28
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 16857373
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
CID 16856693
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16855410
2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893747
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4888977

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (CID 42065507) is 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccc(OC)cc4)c(=O)n3C)n2CC)n1.
What is the InChIKey of 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is VDVQMKIUXALGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-6-16-13-17(7-2)29(25-16)22-24-20-19(27(22)8-3)21(30)28(23(31)26(20)4)14-15-9-11-18(32-5)12-10-15/h9-13H,6-8,14H2,1-5H3.
What are the key properties of 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 42065507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).