4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile

C31H21Cl2N7O2 — CID 70937549

IUPAC4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Cl)cc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1
InChIInChI=1S/C31H21Cl2N7O2/c32-25-13-23(22-9-11-35-12-10-22)14-26(33)28(25)42-30-27-29(36-18-40(27)16-20-1-3-21(17-41)4-2-20)38-31(39-30)37-24-7-5-19(15-34)6-8-24/h1-14,18,41H,16-17H2,(H,37,38,39)
InChIKeyBQLUIDFTCAHJOU-UHFFFAOYSA-N
MW594.46 g/mol
LogP7.14
Rot. Bonds8

About 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile

4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (PubChem CID 70937549) has the molecular formula C31H21Cl2N7O2 and a molecular weight of 594.46 g/mol. Its IUPAC name is 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
PubChem CID70937549
Molecular FormulaC31H21Cl2N7O2
Molecular Weight594.46 g/mol
Exact Mass593.11
IUPAC Name4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Cl)cc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1
InChIInChI=1S/C31H21Cl2N7O2/c32-25-13-23(22-9-11-35-12-10-22)14-26(33)28(25)42-30-27-29(36-18-40(27)16-20-1-3-21(17-41)4-2-20)38-31(39-30)37-24-7-5-19(15-34)6-8-24/h1-14,18,41H,16-17H2,(H,37,38,39)
InChIKeyBQLUIDFTCAHJOU-UHFFFAOYSA-N
XLogP7.14
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.46
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (CID 70937549) is 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(Oc3c(Cl)cc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1.
What is the InChIKey of 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is BQLUIDFTCAHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N7O2/c32-25-13-23(22-9-11-35-12-10-22)14-26(33)28(25)42-30-27-29(36-18-40(27)16-20-1-3-21(17-41)4-2-20)38-31(39-30)37-24-7-5-19(15-34)6-8-24/h1-14,18,41H,16-17H2,(H,37,38,39).
What are the key properties of 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 594.46 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70937549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).