4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile

C14H10N6O — CID 62023309

IUPAC4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C14H10N6O/c15-5-9-1-3-10(4-2-9)11(21)6-20-8-19-12-13(16)17-7-18-14(12)20/h1-4,7-8H,6H2,(H2,16,17,18)
InChIKeyYAVNGVZOKNEZKK-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.16
Rot. Bonds3

About 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile

4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile (PubChem CID 62023309) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile
PubChem CID62023309
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C14H10N6O/c15-5-9-1-3-10(4-2-9)11(21)6-20-8-19-12-13(16)17-7-18-14(12)20/h1-4,7-8H,6H2,(H2,16,17,18)
InChIKeyYAVNGVZOKNEZKK-UHFFFAOYSA-N
XLogP1.16
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
CID 102383764
2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
CID 62024049
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
CID 44723468
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
CID 43797892
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile (CID 62023309) is 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile?
The InChIKey is YAVNGVZOKNEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c15-5-9-1-3-10(4-2-9)11(21)6-20-8-19-12-13(16)17-7-18-14(12)20/h1-4,7-8H,6H2,(H2,16,17,18).
What are the key properties of 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile?
4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile has a molecular weight of 278.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile is sourced from PubChem (CID 62023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).