2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one

C21H29N5O3 — CID 142346037

IUPAC2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCN(C)C(C)c1ccc(Cn2c(=O)[nH]c3cnc(OCCOC)nc32)cc1
InChIInChI=1S/C21H29N5O3/c1-5-10-25(3)15(2)17-8-6-16(7-9-17)14-26-19-18(23-21(26)27)13-22-20(24-19)29-12-11-28-4/h6-9,13,15H,5,10-12,14H2,1-4H3,(H,23,27)
InChIKeyNOXBJYNMKWJIAL-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.60
Rot. Bonds10

About 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one

2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 142346037) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
PubChem CID142346037
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCN(C)C(C)c1ccc(Cn2c(=O)[nH]c3cnc(OCCOC)nc32)cc1
InChIInChI=1S/C21H29N5O3/c1-5-10-25(3)15(2)17-8-6-16(7-9-17)14-26-19-18(23-21(26)27)13-22-20(24-19)29-12-11-28-4/h6-9,13,15H,5,10-12,14H2,1-4H3,(H,23,27)
InChIKeyNOXBJYNMKWJIAL-UHFFFAOYSA-N
XLogP2.60
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.60
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

9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
CID 146410382
2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 134514097
3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
CID 134513853
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869
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-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
CID 178100262
9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146410401
6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 135284362
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one (CID 142346037) is 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one is CCCN(C)C(C)c1ccc(Cn2c(=O)[nH]c3cnc(OCCOC)nc32)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is NOXBJYNMKWJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-10-25(3)15(2)17-8-6-16(7-9-17)14-26-19-18(23-21(26)27)13-22-20(24-19)29-12-11-28-4/h6-9,13,15H,5,10-12,14H2,1-4H3,(H,23,27).
What are the key properties of 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one?
2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 399.50 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 142346037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).