2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one

C20H25N5O2 — CID 178100095

IUPAC2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(N4CCCC4)cc3)c2n1
InChIInChI=1S/C20H25N5O2/c1-2-3-12-27-19-21-13-17-18(23-19)25(20(26)22-17)14-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,13H,2-5,10-12,14H2,1H3,(H,22,26)
InChIKeyNSGFCKQYQHMPDP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.95
Rot. Bonds7

About 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one

2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 178100095) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID178100095
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(N4CCCC4)cc3)c2n1
InChIInChI=1S/C20H25N5O2/c1-2-3-12-27-19-21-13-17-18(23-19)25(20(26)22-17)14-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,13H,2-5,10-12,14H2,1H3,(H,22,26)
InChIKeyNSGFCKQYQHMPDP-UHFFFAOYSA-N
XLogP2.95
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
CID 146410382
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
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
CID 175801683
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
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-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 134514097
2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
CID 142346037
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
2-butoxy-6-methyl-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 174979065

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one (CID 178100095) is 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccc(N4CCCC4)cc3)c2n1.
What is the InChIKey of 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is NSGFCKQYQHMPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-3-12-27-19-21-13-17-18(23-19)25(20(26)22-17)14-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,13H,2-5,10-12,14H2,1H3,(H,22,26).
What are the key properties of 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one?
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 367.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 178100095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).