4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile

C32H24ClN7O — CID 70937571

IUPAC4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C32H24ClN7O/c1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24/h3-16,19H,18H2,1-2H3,(H,37,38,39)
InChIKeyCLPPSIJAIDUNGE-UHFFFAOYSA-N
MW558.05 g/mol
LogP7.61
Rot. Bonds7

About 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile

4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile (PubChem CID 70937571) has the molecular formula C32H24ClN7O and a molecular weight of 558.05 g/mol. Its IUPAC name is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
PubChem CID70937571
Molecular FormulaC32H24ClN7O
Molecular Weight558.05 g/mol
Exact Mass557.17
IUPAC Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C32H24ClN7O/c1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24/h3-16,19H,18H2,1-2H3,(H,37,38,39)
InChIKeyCLPPSIJAIDUNGE-UHFFFAOYSA-N
XLogP7.61
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile (CID 70937571) is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile is Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.
What is the InChIKey of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is CLPPSIJAIDUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN7O/c1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24/h3-16,19H,18H2,1-2H3,(H,37,38,39).
What are the key properties of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 558.05 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70937571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).