2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one

C24H32N6O3 — CID 178100262

IUPAC2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(OCCN4CC5CC4CN5C)cc3)c2n1
InChIInChI=1S/C24H32N6O3/c1-3-4-10-33-23-25-13-21-22(27-23)30(24(31)26-21)14-17-5-7-20(8-6-17)32-11-9-29-16-18-12-19(29)15-28(18)2/h5-8,13,18-19H,3-4,9-12,14-16H2,1-2H3,(H,26,31)
InChIKeyPXFGHIXZAPSSHL-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.11
Rot. Bonds10

About 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one

2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one (PubChem CID 178100262) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
PubChem CID178100262
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(OCCN4CC5CC4CN5C)cc3)c2n1
InChIInChI=1S/C24H32N6O3/c1-3-4-10-33-23-25-13-21-22(27-23)30(24(31)26-21)14-17-5-7-20(8-6-17)32-11-9-29-16-18-12-19(29)15-28(18)2/h5-8,13,18-19H,3-4,9-12,14-16H2,1-2H3,(H,26,31)
InChIKeyPXFGHIXZAPSSHL-UHFFFAOYSA-N
XLogP2.11
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
CID 142346037
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869
2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one
CID 175808741
2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
CID 178099996
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
CID 175801683
9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 169083292
2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
CID 146410382
9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146410401
2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 134514097

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one (CID 178100262) is 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccc(OCCN4CC5CC4CN5C)cc3)c2n1.
What is the InChIKey of 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one?
The InChIKey is PXFGHIXZAPSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-3-4-10-33-23-25-13-21-22(27-23)30(24(31)26-21)14-17-5-7-20(8-6-17)32-11-9-29-16-18-12-19(29)15-28(18)2/h5-8,13,18-19H,3-4,9-12,14-16H2,1-2H3,(H,26,31).
What are the key properties of 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one?
2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one has a molecular weight of 452.56 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 178100262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).