8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

C23H31ClN6O2 — CID 666833

IUPAC8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31ClN6O2/c1-3-4-5-8-11-30-19-20(27(2)23(32)26-21(19)31)25-22(30)29-14-12-28(13-15-29)16-17-9-6-7-10-18(17)24/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,26,31,32)
InChIKeyQLAKSWGBOZRZME-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.98
Rot. Bonds8

About 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 666833) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
PubChem CID666833
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31ClN6O2/c1-3-4-5-8-11-30-19-20(27(2)23(32)26-21(19)31)25-22(30)29-14-12-28(13-15-29)16-17-9-6-7-10-18(17)24/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,26,31,32)
InChIKeyQLAKSWGBOZRZME-UHFFFAOYSA-N
XLogP2.98
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.98
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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
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-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (CID 666833) is 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is QLAKSWGBOZRZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-3-4-5-8-11-30-19-20(27(2)23(32)26-21(19)31)25-22(30)29-14-12-28(13-15-29)16-17-9-6-7-10-18(17)24/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,26,31,32).
What are the key properties of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 458.99 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 666833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).