2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

C14H14FN5O — CID 135709068

IUPAC2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNCCc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C14H14FN5O/c15-10-3-1-9(2-4-10)7-20-8-17-13-12(20)14(21)19-11(18-13)5-6-16/h1-4,8H,5-7,16H2,(H,18,19,21)
InChIKeyGBZVWDAXRZIECJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.81
Rot. Bonds4

About 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 135709068) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID135709068
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNCCc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C14H14FN5O/c15-10-3-1-9(2-4-10)7-20-8-17-13-12(20)14(21)19-11(18-13)5-6-16/h1-4,8H,5-7,16H2,(H,18,19,21)
InChIKeyGBZVWDAXRZIECJ-UHFFFAOYSA-N
XLogP0.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708988
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
CID 135709056
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135708894
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
7-[(2-fluorophenyl)methyl]-2-(methylaminomethyl)-1H-purin-6-one
CID 135708892
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79442431
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
CID 167651504

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (CID 135709068) is 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is NCCc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is GBZVWDAXRZIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-10-3-1-9(2-4-10)7-20-8-17-13-12(20)14(21)19-11(18-13)5-6-16/h1-4,8H,5-7,16H2,(H,18,19,21).
What are the key properties of 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 287.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135709068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).