8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

C21H24N6O2 — CID 16856674

IUPAC8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1
InChIInChI=1S/C21H24N6O2/c1-5-15-11-16(6-2)27(24-15)20-22-18-17(19(28)23-21(29)25(18)4)26(20)12-14-10-8-7-9-13(14)3/h7-11H,5-6,12H2,1-4H3,(H,23,28,29)
InChIKeyYAPRFFIDPBSYLG-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.09
Rot. Bonds5

About 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 16856674) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
PubChem CID16856674
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1
InChIInChI=1S/C21H24N6O2/c1-5-15-11-16(6-2)27(24-15)20-22-18-17(19(28)23-21(29)25(18)4)26(20)12-14-10-8-7-9-13(14)3/h7-11H,5-6,12H2,1-4H3,(H,23,28,29)
InChIKeyYAPRFFIDPBSYLG-UHFFFAOYSA-N
XLogP2.09
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049
3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione
CID 7424894
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16803120
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
8-amino-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;cyclohexanamine;ethane
CID 142220993
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 16856674) is 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1.
What is the InChIKey of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is YAPRFFIDPBSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-5-15-11-16(6-2)27(24-15)20-22-18-17(19(28)23-21(29)25(18)4)26(20)12-14-10-8-7-9-13(14)3/h7-11H,5-6,12H2,1-4H3,(H,23,28,29).
What are the key properties of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 16856674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).