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

C19H32N6O2 — CID 3795266

IUPAC8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
SMILESCCCCCCCn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H32N6O2/c1-4-6-7-8-9-10-25-15-16(22(3)19(27)21-17(15)26)20-18(25)24-13-11-23(5-2)12-14-24/h4-14H2,1-3H3,(H,21,26,27)
InChIKeyRKWHOBDUEZGFJS-UHFFFAOYSA-N
MW376.51 g/mol
LogP1.54
Rot. Bonds8

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

8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione (PubChem CID 3795266) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
PubChem CID3795266
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
SMILESCCCCCCCn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H32N6O2/c1-4-6-7-8-9-10-25-15-16(22(3)19(27)21-17(15)26)20-18(25)24-13-11-23(5-2)12-14-24/h4-14H2,1-3H3,(H,21,26,27)
InChIKeyRKWHOBDUEZGFJS-UHFFFAOYSA-N
XLogP1.54
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 91901153
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
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 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione (CID 3795266) is 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione is CCCCCCCn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione?
The InChIKey is RKWHOBDUEZGFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-4-6-7-8-9-10-25-15-16(22(3)19(27)21-17(15)26)20-18(25)24-13-11-23(5-2)12-14-24/h4-14H2,1-3H3,(H,21,26,27).
What are the key properties of 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione?
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione has a molecular weight of 376.51 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3795266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).