1-[4-(9-benzylpurin-6-yl)phenyl]ethanone

C20H16N4O — CID 15499185

IUPAC1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O/c1-14(25)16-7-9-17(10-8-16)18-19-20(22-12-21-18)24(13-23-19)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3
InChIKeySOEKSMFBFVWUBX-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone

1-[4-(9-benzylpurin-6-yl)phenyl]ethanone (PubChem CID 15499185) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
PubChem CID15499185
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O/c1-14(25)16-7-9-17(10-8-16)18-19-20(22-12-21-18)24(13-23-19)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3
InChIKeySOEKSMFBFVWUBX-UHFFFAOYSA-N
XLogP3.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
9-benzyl-2,6-diphenylpurine
CID 15499193
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone
CID 11202155
1-(2,4-dichlorophenyl)-2-(6-phenylpurin-9-yl)ethanone
CID 162663200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone (CID 15499185) is 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone is CC(=O)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone?
The InChIKey is SOEKSMFBFVWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-14(25)16-7-9-17(10-8-16)18-19-20(22-12-21-18)24(13-23-19)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3.
What are the key properties of 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone?
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone has a molecular weight of 328.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-benzylpurin-6-yl)phenyl]ethanone is sourced from PubChem (CID 15499185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).