3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione

C17H27N5O2 — CID 3996426

IUPAC3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-4-5-6-10-22-13-14(20(3)17(24)19-15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,4-11H2,1-3H3,(H,19,23,24)
InChIKeyCKTNDQOQWZCGGJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.85
Rot. Bonds5

About 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione

3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione (PubChem CID 3996426) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
PubChem CID3996426
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-4-5-6-10-22-13-14(20(3)17(24)19-15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,4-11H2,1-3H3,(H,19,23,24)
InChIKeyCKTNDQOQWZCGGJ-UHFFFAOYSA-N
XLogP1.85
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 931742
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione (CID 3996426) is 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione is CCCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione?
The InChIKey is CKTNDQOQWZCGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-5-6-10-22-13-14(20(3)17(24)19-15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,4-11H2,1-3H3,(H,19,23,24).
What are the key properties of 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione?
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione has a molecular weight of 333.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3996426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).