7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

C14H22N6O2 — CID 16812237

IUPAC7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1
InChIInChI=1S/C14H22N6O2/c1-4-18-6-8-19(9-7-18)13-15-11-10(20(13)5-2)12(21)16-14(22)17(11)3/h4-9H2,1-3H3,(H,16,21,22)
InChIKeySQKAWJXJQNVHRI-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.41
Rot. Bonds3

About 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione

7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 16812237) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID16812237
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1
InChIInChI=1S/C14H22N6O2/c1-4-18-6-8-19(9-7-18)13-15-11-10(20(13)5-2)12(21)16-14(22)17(11)3/h4-9H2,1-3H3,(H,16,21,22)
InChIKeySQKAWJXJQNVHRI-UHFFFAOYSA-N
XLogP-0.41
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 91901153
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 16812237) is 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1.
What is the InChIKey of 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is SQKAWJXJQNVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-4-18-6-8-19(9-7-18)13-15-11-10(20(13)5-2)12(21)16-14(22)17(11)3/h4-9H2,1-3H3,(H,16,21,22).
What are the key properties of 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 16812237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).