8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione

C18H28N6O3 — CID 66491456

IUPAC8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O3/c1-4-5-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(2)25/h4-12H2,1-3H3,(H,20,26,27)
InChIKeyLMTPEVWPAYKESK-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.67
Rot. Bonds6

About 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione

8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 66491456) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
PubChem CID66491456
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O3/c1-4-5-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(2)25/h4-12H2,1-3H3,(H,20,26,27)
InChIKeyLMTPEVWPAYKESK-UHFFFAOYSA-N
XLogP0.67
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.67
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

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
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
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-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione (CID 66491456) is 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is LMTPEVWPAYKESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-4-5-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(2)25/h4-12H2,1-3H3,(H,20,26,27).
What are the key properties of 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione?
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 376.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 66491456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).