3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione

C23H31ClN6O3 — CID 55489138

IUPAC3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CCOc3ccccc3Cl)CC1)n2C
InChIInChI=1S/C23H31ClN6O3/c1-3-4-9-30-21-20(22(31)26-23(30)32)27(2)19(25-21)16-29-12-10-28(11-13-29)14-15-33-18-8-6-5-7-17(18)24/h5-8H,3-4,9-16H2,1-2H3,(H,26,31,32)
InChIKeyVPSCXTKPJNGYRP-UHFFFAOYSA-N
MW474.99 g/mol
LogP2.07
Rot. Bonds9

About 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione

3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 55489138) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID55489138
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CCOc3ccccc3Cl)CC1)n2C
InChIInChI=1S/C23H31ClN6O3/c1-3-4-9-30-21-20(22(31)26-23(30)32)27(2)19(25-21)16-29-12-10-28(11-13-29)14-15-33-18-8-6-5-7-17(18)24/h5-8H,3-4,9-16H2,1-2H3,(H,26,31,32)
InChIKeyVPSCXTKPJNGYRP-UHFFFAOYSA-N
XLogP2.07
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-(2-ethoxyphenyl)imidazolidine-2,4,5-trione
CID 55579075
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
CID 124918212
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (CID 55489138) is 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CCOc3ccccc3Cl)CC1)n2C.
What is the InChIKey of 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is VPSCXTKPJNGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-3-4-9-30-21-20(22(31)26-23(30)32)27(2)19(25-21)16-29-12-10-28(11-13-29)14-15-33-18-8-6-5-7-17(18)24/h5-8H,3-4,9-16H2,1-2H3,(H,26,31,32).
What are the key properties of 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 474.99 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55489138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).