4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile

C13H9ClN6O — CID 107809098

IUPAC4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile
SMILESCOc1ncnc2c1nc(N)n2-c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H9ClN6O/c1-21-12-10-11(17-6-18-12)20(13(16)19-10)9-3-2-7(5-15)4-8(9)14/h2-4,6H,1H3,(H2,16,19)
InChIKeyLDYFWJSYGUEPFI-UHFFFAOYSA-N
MW300.71 g/mol
LogP1.93
Rot. Bonds2

About 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile

4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile (PubChem CID 107809098) has the molecular formula C13H9ClN6O and a molecular weight of 300.71 g/mol. Its IUPAC name is 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile
PubChem CID107809098
Molecular FormulaC13H9ClN6O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile
SMILESCOc1ncnc2c1nc(N)n2-c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H9ClN6O/c1-21-12-10-11(17-6-18-12)20(13(16)19-10)9-3-2-7(5-15)4-8(9)14/h2-4,6H,1H3,(H2,16,19)
InChIKeyLDYFWJSYGUEPFI-UHFFFAOYSA-N
XLogP1.93
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
9-[2-(dimethylamino)phenyl]-6-methoxypurin-8-amine
CID 106760245
6-methoxy-9-(2-methylsulfanylphenyl)purin-8-amine
CID 107645395
9-(3-chloro-5-fluorophenyl)-6-methoxypurin-8-amine
CID 107368239
9-(2,6-dibromophenyl)-6-methoxypurin-8-amine
CID 107601316
4-(2-aminobenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809094
3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 136536726
4-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809092
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
4-(2-amino-5-chlorobenzimidazol-1-yl)-3-methoxybenzonitrile
CID 104849631
4-(2-amino-4-chlorobenzimidazol-1-yl)-3-bromobenzonitrile
CID 107791668
2-amino-3-(3-chloro-4-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714818

Frequently Asked Questions

What is the IUPAC name of 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile?
The IUPAC name of 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile (CID 107809098) is 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile is COc1ncnc2c1nc(N)n2-c1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile?
The InChIKey is LDYFWJSYGUEPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O/c1-21-12-10-11(17-6-18-12)20(13(16)19-10)9-3-2-7(5-15)4-8(9)14/h2-4,6H,1H3,(H2,16,19).
What are the key properties of 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile?
4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile has a molecular weight of 300.71 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-amino-6-methoxypurin-9-yl)-3-chlorobenzonitrile is sourced from PubChem (CID 107809098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).