7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one

C22H21FN4O2 — CID 135404915

IUPAC7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
SMILESCCCCOc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1
InChIInChI=1S/C22H21FN4O2/c1-2-3-11-29-16-8-6-7-15(12-16)13-27-14-24-21-19(27)22(28)26-20(25-21)17-9-4-5-10-18(17)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,26,28)
InChIKeyQVNJSGHRDITTFA-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.15
Rot. Bonds7

About 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one

7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one (PubChem CID 135404915) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
PubChem CID135404915
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
SMILESCCCCOc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1
InChIInChI=1S/C22H21FN4O2/c1-2-3-11-29-16-8-6-7-15(12-16)13-27-14-24-21-19(27)22(28)26-20(25-21)17-9-4-5-10-18(17)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,26,28)
InChIKeyQVNJSGHRDITTFA-UHFFFAOYSA-N
XLogP4.15
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135500073
2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
CID 135708910
2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
CID 135709102
7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
CID 135708913
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135708894
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708848
2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one
CID 135708933
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
CID 135708870
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
7-[(2-fluorophenyl)methyl]-2-(methylaminomethyl)-1H-purin-6-one
CID 135708892

Frequently Asked Questions

What is the IUPAC name of 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The IUPAC name of 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one (CID 135404915) is 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one.
What is the SMILES notation for 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The canonical SMILES for 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one is CCCCOc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1.
What is the InChIKey of 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The InChIKey is QVNJSGHRDITTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-2-3-11-29-16-8-6-7-15(12-16)13-27-14-24-21-19(27)22(28)26-20(25-21)17-9-4-5-10-18(17)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,26,28).
What are the key properties of 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one has a molecular weight of 392.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one is sourced from PubChem (CID 135404915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).