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

C31H22ClN7O — CID 71255908

IUPAC4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H22ClN7O/c1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h2-16,19H,18H2,1H3,(H,36,37,38)
InChIKeyGDJGPEAHPICCHQ-UHFFFAOYSA-N
MW544.02 g/mol
LogP7.31
Rot. Bonds7

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

4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile (PubChem CID 71255908) has the molecular formula C31H22ClN7O and a molecular weight of 544.02 g/mol. Its IUPAC name is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
PubChem CID71255908
Molecular FormulaC31H22ClN7O
Molecular Weight544.02 g/mol
Exact Mass543.16
IUPAC Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H22ClN7O/c1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h2-16,19H,18H2,1H3,(H,36,37,38)
InChIKeyGDJGPEAHPICCHQ-UHFFFAOYSA-N
XLogP7.31
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 57.31
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-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile (CID 71255908) is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile is Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.
What is the InChIKey of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is GDJGPEAHPICCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN7O/c1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h2-16,19H,18H2,1H3,(H,36,37,38).
What are the key properties of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile?
4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 544.02 g/mol, XLogP of 7.31, 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-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71255908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).