4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile

C13H6ClN7 — CID 107792395

IUPAC4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1C#N
InChIInChI=1S/C13H6ClN7/c14-13-20-11-10(17-6-18-11)12(21-13)19-9-2-1-7(4-15)8(3-9)5-16/h1-3,6H,(H2,17,18,19,20,21)
InChIKeyGBCPDBPQQAFIAA-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.49
Rot. Bonds2

About 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile

4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107792395) has the molecular formula C13H6ClN7 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID107792395
Molecular FormulaC13H6ClN7
Molecular Weight295.69 g/mol
Exact Mass295.04
IUPAC Name4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1C#N
InChIInChI=1S/C13H6ClN7/c14-13-20-11-10(17-6-18-11)12(21-13)19-9-2-1-7(4-15)8(3-9)5-16/h1-3,6H,(H2,17,18,19,20,21)
InChIKeyGBCPDBPQQAFIAA-UHFFFAOYSA-N
XLogP2.49
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107795021
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile
CID 107792464
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile (CID 107792395) is 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1C#N.
What is the InChIKey of 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is GBCPDBPQQAFIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN7/c14-13-20-11-10(17-6-18-11)12(21-13)19-9-2-1-7(4-15)8(3-9)5-16/h1-3,6H,(H2,17,18,19,20,21).
What are the key properties of 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 295.69 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107792395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).