2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile

C13H9ClN6 — CID 104697441

IUPAC2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C13H9ClN6/c1-20(9-5-3-2-4-8(9)6-15)12-10-11(17-7-16-10)18-13(14)19-12/h2-5,7H,1H3,(H,16,17,18,19)
InChIKeyQTUSNWMCMSVYKW-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.65
Rot. Bonds2

About 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile

2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile (PubChem CID 104697441) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile
PubChem CID104697441
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C13H9ClN6/c1-20(9-5-3-2-4-8(9)6-15)12-10-11(17-7-16-10)18-13(14)19-12/h2-5,7H,1H3,(H,16,17,18,19)
InChIKeyQTUSNWMCMSVYKW-UHFFFAOYSA-N
XLogP2.65
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile
CID 114785699
2-chloro-N-(4-fluorophenyl)-N-methyl-7H-purin-6-amine
CID 104787295
2-chloro-N-methyl-N-(pyridin-2-ylmethyl)-7H-purin-6-amine
CID 113453067
2-chloro-N-methyl-N-(3-methylbutan-2-yl)-7H-purin-6-amine
CID 104787169
N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-7H-purin-6-amine
CID 104787368
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 104787415
2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-7H-purin-6-amine
CID 105419869
2-chloro-N-ethyl-N-(furan-2-ylmethyl)-7H-purin-6-amine
CID 104787205

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile?
The IUPAC name of 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile (CID 104697441) is 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile is CN(c1ccccc1C#N)c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile?
The InChIKey is QTUSNWMCMSVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c1-20(9-5-3-2-4-8(9)6-15)12-10-11(17-7-16-10)18-13(14)19-12/h2-5,7H,1H3,(H,16,17,18,19).
What are the key properties of 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile?
2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile is sourced from PubChem (CID 104697441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).