4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine

C134H110Cl3N31O5 — CID 158028665

IUPAC4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccnnc4)cc3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/2C28H24N6O.C27H21ClN6O.C26H18Cl2N6O.C25H23N7O/c2*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(34(4)16-30-24)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-16-4-8-19(9-5-16)20-12-17(2)24(22(28)13-20)35-26-23-25(34(3)15-30-23)32-27(33-26)31-21-10-6-18(14-29)7-11-21;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(34(2)14-30-22)32-26(33-25)31-19-9-5-16(13-29)6-10-19;1-15-5-7-20(8-6-15)29-25-30-23-21(32(4)14-26-23)24(31-25)33-22-16(2)11-19(12-17(22)3)18-9-10-27-28-13-18/h2*5-14,16H,1-4H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33);5-14H,1-4H3,(H,29,30,31)
InChIKeyFGXJPIDEXQOQKA-UHFFFAOYSA-N
MW2340.92 g/mol
LogP31.77
Rot. Bonds25

About 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine (PubChem CID 158028665) has the molecular formula C134H110Cl3N31O5 and a molecular weight of 2340.92 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine.

Molecular Properties

Compound Name4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine
PubChem CID158028665
Molecular FormulaC134H110Cl3N31O5
Molecular Weight2340.92 g/mol
Exact Mass2337.84
IUPAC Name4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccnnc4)cc3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/2C28H24N6O.C27H21ClN6O.C26H18Cl2N6O.C25H23N7O/c2*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(34(4)16-30-24)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-16-4-8-19(9-5-16)20-12-17(2)24(22(28)13-20)35-26-23-25(34(3)15-30-23)32-27(33-26)31-21-10-6-18(14-29)7-11-21;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(34(2)14-30-22)32-26(33-25)31-19-9-5-16(13-29)6-10-19;1-15-5-7-20(8-6-15)29-25-30-23-21(32(4)14-26-23)24(31-25)33-22-16(2)11-19(12-17(22)3)18-9-10-27-28-13-18/h2*5-14,16H,1-4H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33);5-14H,1-4H3,(H,29,30,31)
InChIKeyFGXJPIDEXQOQKA-UHFFFAOYSA-N
XLogP31.77
TPSA445.24 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002340.92
LogP ≤ 531.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine with MolForge

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Related Compounds

4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
CID 159204414
4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide
CID 160500421
2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate
CID 159054181
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
CID 89173015
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 68917373
4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 70937495
ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 70937527
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[4-[4-[4-(azetidine-1-carbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxamide;methyl 5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 158355807

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine?
The IUPAC name of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine (CID 158028665) is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine.
What is the SMILES notation for 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine?
The canonical SMILES for 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine is Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccnnc4)cc3C)c3c(ncn3C)n2)cc1.
What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine?
The InChIKey is FGXJPIDEXQOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24N6O.C27H21ClN6O.C26H18Cl2N6O.C25H23N7O/c2*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(34(4)16-30-24)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-16-4-8-19(9-5-16)20-12-17(2)24(22(28)13-20)35-26-23-25(34(3)15-30-23)32-27(33-26)31-21-10-6-18(14-29)7-11-21;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(34(2)14-30-22)32-26(33-25)31-19-9-5-16(13-29)6-10-19;1-15-5-7-20(8-6-15)29-25-30-23-21(32(4)14-26-23)24(31-25)33-22-16(2)11-19(12-17(22)3)18-9-10-27-28-13-18/h2*5-14,16H,1-4H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33);5-14H,1-4H3,(H,29,30,31).
What are the key properties of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine?
4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine has a molecular weight of 2340.92 g/mol, XLogP of 31.77, 25 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine is sourced from PubChem (CID 158028665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).