2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one

C19H31N5O3 — CID 53354959

IUPAC2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(CCCC3CCCCN3CCO)c2n1
InChIInChI=1S/C19H31N5O3/c1-2-3-13-27-18-20-14-16-17(22-18)24(19(26)21-16)10-6-8-15-7-4-5-9-23(15)11-12-25/h14-15,25H,2-13H2,1H3,(H,21,26)
InChIKeyAAJGJFOKBCBKMO-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.93
Rot. Bonds10

About 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one

2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one (PubChem CID 53354959) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one
PubChem CID53354959
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(CCCC3CCCCN3CCO)c2n1
InChIInChI=1S/C19H31N5O3/c1-2-3-13-27-18-20-14-16-17(22-18)24(19(26)21-16)10-6-8-15-7-4-5-9-23(15)11-12-25/h14-15,25H,2-13H2,1H3,(H,21,26)
InChIKeyAAJGJFOKBCBKMO-UHFFFAOYSA-N
XLogP1.93
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134
2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
CID 178099996
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
CID 175801683
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
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
2-(1-octylpiperidin-2-yl)ethanol
CID 62020097

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one (CID 53354959) is 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(CCCC3CCCCN3CCO)c2n1.
What is the InChIKey of 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The InChIKey is AAJGJFOKBCBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-2-3-13-27-18-20-14-16-17(22-18)24(19(26)21-16)10-6-8-15-7-4-5-9-23(15)11-12-25/h14-15,25H,2-13H2,1H3,(H,21,26).
What are the key properties of 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one?
2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one has a molecular weight of 377.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one is sourced from PubChem (CID 53354959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).