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

C31H22ClN7O2 — CID 70937547

IUPAC4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1
InChIInChI=1S/C31H22ClN7O2/c32-26-15-24(23-11-13-34-14-12-23)7-10-27(26)41-30-28-29(35-19-39(28)17-21-1-3-22(18-40)4-2-21)37-31(38-30)36-25-8-5-20(16-33)6-9-25/h1-15,19,40H,17-18H2,(H,36,37,38)
InChIKeyLPJGDYJZGCLGIE-UHFFFAOYSA-N
MW560.02 g/mol
LogP6.49
Rot. Bonds8

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

4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (PubChem CID 70937547) has the molecular formula C31H22ClN7O2 and a molecular weight of 560.02 g/mol. Its IUPAC name is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
PubChem CID70937547
Molecular FormulaC31H22ClN7O2
Molecular Weight560.02 g/mol
Exact Mass559.15
IUPAC Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1
InChIInChI=1S/C31H22ClN7O2/c32-26-15-24(23-11-13-34-14-12-23)7-10-27(26)41-30-28-29(35-19-39(28)17-21-1-3-22(18-40)4-2-21)37-31(38-30)36-25-8-5-20(16-33)6-9-25/h1-15,19,40H,17-18H2,(H,36,37,38)
InChIKeyLPJGDYJZGCLGIE-UHFFFAOYSA-N
XLogP6.49
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl}phenyl)methanol
CID 57597376
6-[[2-Chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
CID 171475698
6-[[2-Chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
CID 171475709
4-(6-(2-Chloro-6-methyl-4-(pyridin-4-yl)phenoxy)-7H-purin-2-ylamino)benzonitrile
CID 44124339
4-[3,5-Dichloro-4-[2-(4-cyanoanilino)-9-methyl-purin-6-yl]oxy-phenyl]benzamide
CID 44124341
4-[3-Chloro-4-[2-(4-cyanoanilino)-9-methyl-purin-6-yl]oxy-5-methyl-phenyl]benzamide
CID 44124342
4-(7-Chloro-4-(2,6-dimethyl-4-(pyridin-4-yl)phenoxy)-5-methyl-5h-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile
CID 44125658
4-(4-(4-(2-Chloropyridin-3-yl)-2,6-dimethylphenoxy)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile
CID 57747285
4-[[6-[2,6-Dimethyl-4-(4-pyridyl)phenoxy]-7-methyl-purin-2-yl]amino]benzonitrile
CID 57747287
4-[3,5-Dichloro-4-[2-(4-cyanoanilino)-7-methyl-purin-6-yl]oxy-phenyl]benzamide
CID 57747305
4-(6-(2,6-Dichloro-4-(pyridin-4-yl)phenoxy)-7H-purin-2-ylamino)benzonitrile
CID 57747307
4-[[6-[2,6-Dimethyl-4-(4-pyridyl)phenoxy]-9-methyl-purin-2-yl]amino]benzonitrile
CID 57747311

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (CID 70937547) is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3c(ncn3Cc3ccc(CO)cc3)n2)cc1.
What is the InChIKey of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is LPJGDYJZGCLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN7O2/c32-26-15-24(23-11-13-34-14-12-23)7-10-27(26)41-30-28-29(35-19-39(28)17-21-1-3-22(18-40)4-2-21)37-31(38-30)36-25-8-5-20(16-33)6-9-25/h1-15,19,40H,17-18H2,(H,36,37,38).
What are the key properties of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 560.02 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).