3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile

C12H6BrClN6 — CID 107792464

IUPAC3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(Br)c1
InChIInChI=1S/C12H6BrClN6/c13-7-3-6(4-15)1-2-8(7)18-11-9-10(17-5-16-9)19-12(14)20-11/h1-3,5H,(H2,16,17,18,19,20)
InChIKeyJBYQJFLEMSYCOJ-UHFFFAOYSA-N
MW349.58 g/mol
LogP3.38
Rot. Bonds2

About 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile

3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile (PubChem CID 107792464) has the molecular formula C12H6BrClN6 and a molecular weight of 349.58 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile
PubChem CID107792464
Molecular FormulaC12H6BrClN6
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(Br)c1
InChIInChI=1S/C12H6BrClN6/c13-7-3-6(4-15)1-2-8(7)18-11-9-10(17-5-16-9)19-12(14)20-11/h1-3,5H,(H2,16,17,18,19,20)
InChIKeyJBYQJFLEMSYCOJ-UHFFFAOYSA-N
XLogP3.38
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
6-N-(2-bromo-4-chlorophenyl)-7H-purine-2,6-diamine
CID 114785747
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
CID 104787098
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile (CID 107792464) is 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc(Cl)nc3nc[nH]c23)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile?
The InChIKey is JBYQJFLEMSYCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN6/c13-7-3-6(4-15)1-2-8(7)18-11-9-10(17-5-16-9)19-12(14)20-11/h1-3,5H,(H2,16,17,18,19,20).
What are the key properties of 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile?
3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile has a molecular weight of 349.58 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile is sourced from PubChem (CID 107792464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).