4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine

C63H48Cl3N13O2 — CID 158517129

IUPAC4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C32H24ClN7O.C31H24Cl2N6O/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;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,19H,18H2,1-2H3,(H,37,38,39);3-16,18H,17H2,1-2H3,(H,36,37,38)
InChIKeyHLTOGENCRQMYSI-UHFFFAOYSA-N
MW1125.52 g/mol
LogP16.01
Rot. Bonds14

About 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine

4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (PubChem CID 158517129) has the molecular formula C63H48Cl3N13O2 and a molecular weight of 1125.52 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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
PubChem CID158517129
Molecular FormulaC63H48Cl3N13O2
Molecular Weight1125.52 g/mol
Exact Mass1123.31
IUPAC Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C32H24ClN7O.C31H24Cl2N6O/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;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,19H,18H2,1-2H3,(H,37,38,39);3-16,18H,17H2,1-2H3,(H,36,37,38)
InChIKeyHLTOGENCRQMYSI-UHFFFAOYSA-N
XLogP16.01
TPSA179.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.52
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine with MolForge

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Related Compounds

4-(6-(2-Chloro-6-methyl-4-(pyridin-4-yl)phenoxy)-7H-purin-2-ylamino)benzonitrile
CID 44124339
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-(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
4-(4-(7-Chloro-2-(4-cyanophenylamino)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylphenyl)nicotinonitrile
CID 57747317
4-[[6-[2,6-Dichloro-4-(4-pyridyl)phenoxy]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 57747329
4-[[6-[2-Chloro-4-(4-pyridyl)phenoxy]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 57747344
4-(6-(2-Chloro-4-(pyridin-4-yl)phenoxy)-7H-purin-2-ylamino)benzonitrile
CID 57747369
4-[[6-[2-Chloro-6-methyl-4-(4-pyridyl)phenoxy]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 57747370
4-(4-(4-(3-Chloro-2-morpholinopyridin-4-yl)-2,6-dimethylphenoxy)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile
CID 57747398

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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (CID 158517129) is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.
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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The canonical SMILES for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The InChIKey is HLTOGENCRQMYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN7O.C31H24Cl2N6O/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;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,19H,18H2,1-2H3,(H,37,38,39);3-16,18H,17H2,1-2H3,(H,36,37,38).
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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine has a molecular weight of 1125.52 g/mol, XLogP of 16.01, 14 rotatable bonds, 2 hydrogen bond donors, and 15 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;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is sourced from PubChem (CID 158517129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).