8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione

C25H36N6O2 — CID 666712

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H36N6O2/c1-4-5-6-10-13-31-21(26-23-22(31)24(32)28(3)25(33)27(23)2)19-30-16-14-29(15-17-30)18-20-11-8-7-9-12-20/h7-9,11-12H,4-6,10,13-19H2,1-3H3
InChIKeyLPRMLAGVDUGSGE-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.33
Rot. Bonds9

About 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione (PubChem CID 666712) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
PubChem CID666712
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H36N6O2/c1-4-5-6-10-13-31-21(26-23-22(31)24(32)28(3)25(33)27(23)2)19-30-16-14-29(15-17-30)18-20-11-8-7-9-12-20/h7-9,11-12H,4-6,10,13-19H2,1-3H3
InChIKeyLPRMLAGVDUGSGE-UHFFFAOYSA-N
XLogP2.33
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3337960
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione (CID 666712) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione is CCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is LPRMLAGVDUGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-4-5-6-10-13-31-21(26-23-22(31)24(32)28(3)25(33)27(23)2)19-30-16-14-29(15-17-30)18-20-11-8-7-9-12-20/h7-9,11-12H,4-6,10,13-19H2,1-3H3.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 452.60 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 666712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).