4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide

C80H57Cl2N21O6S — CID 157231757

IUPAC4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H22ClN7O2.C26H21N7O3S.C23H14ClN7O/c1-40-25-9-4-21(5-10-25)18-39-19-35-29-28(39)30(38-31(37-29)36-24-7-2-20(17-33)3-8-24)41-27-11-6-23(16-26(27)32)22-12-14-34-15-13-22;1-15-11-19(18-5-9-21(10-6-18)37(28,34)35)12-16(2)23(15)36-25-22-24(30-14-29-22)32-26(33-25)31-20-7-3-17(13-27)4-8-20;24-18-11-16(15-7-9-26-10-8-15)3-6-19(18)32-22-20-21(28-13-27-20)30-23(31-22)29-17-4-1-14(12-25)2-5-17/h2-16,19H,18H2,1H3,(H,36,37,38);3-12,14H,1-2H3,(H2,28,34,35)(H2,29,30,31,32,33);1-11,13H,(H2,27,28,29,30,31)
InChIKeyAUEOGGVEIJFDHZ-UHFFFAOYSA-N
MW1511.45 g/mol
LogP17.17
Rot. Bonds19

About 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide

4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide (PubChem CID 157231757) has the molecular formula C80H57Cl2N21O6S and a molecular weight of 1511.45 g/mol. Its IUPAC name is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide
PubChem CID157231757
Molecular FormulaC80H57Cl2N21O6S
Molecular Weight1511.45 g/mol
Exact Mass1509.39
IUPAC Name4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H22ClN7O2.C26H21N7O3S.C23H14ClN7O/c1-40-25-9-4-21(5-10-25)18-39-19-35-29-28(39)30(38-31(37-29)36-24-7-2-20(17-33)3-8-24)41-27-11-6-23(16-26(27)32)22-12-14-34-15-13-22;1-15-11-19(18-5-9-21(10-6-18)37(28,34)35)12-16(2)23(15)36-25-22-24(30-14-29-22)32-26(33-25)31-20-7-3-17(13-27)4-8-20;24-18-11-16(15-7-9-26-10-8-15)3-6-19(18)32-22-20-21(28-13-27-20)30-23(31-22)29-17-4-1-14(12-25)2-5-17/h2-16,19H,18H2,1H3,(H,36,37,38);3-12,14H,1-2H3,(H2,28,34,35)(H2,29,30,31,32,33);1-11,13H,(H2,27,28,29,30,31)
InChIKeyAUEOGGVEIJFDHZ-UHFFFAOYSA-N
XLogP17.17
TPSA382.84 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001511.45
LogP ≤ 517.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide with MolForge

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Related Compounds

4-[3-Chloro-4-[2-(4-cyanoanilino)-9-methyl-purin-6-yl]oxy-5-methyl-phenyl]benzenesulfonamide
CID 44124340
4-[3-Chloro-4-[2-(4-cyanoanilino)-7-methyl-purin-6-yl]oxy-5-methyl-phenyl]benzenesulfonamide
CID 57747303
4-[[6-[2-Chloro-6-methyl-4-(4-pyridyl)phenoxy]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 57747370
4-[[7-Chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157162382
4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzenesulfonamide;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]pyridine-2-carbonitrile;4-[[4-(2,6-dimethyl-4-quinolin-8-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157601886
bis(4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile);bis(4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile
CID 157690177
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
4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 158123381
4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile
CID 158287071
4-[[6-[4-(4-Aminophenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide
CID 158300360
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
4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide
CID 158667174

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide?
The IUPAC name of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide (CID 157231757) is 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide is COc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccncc4)cc3Cl)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide?
The InChIKey is AUEOGGVEIJFDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN7O2.C26H21N7O3S.C23H14ClN7O/c1-40-25-9-4-21(5-10-25)18-39-19-35-29-28(39)30(38-31(37-29)36-24-7-2-20(17-33)3-8-24)41-27-11-6-23(16-26(27)32)22-12-14-34-15-13-22;1-15-11-19(18-5-9-21(10-6-18)37(28,34)35)12-16(2)23(15)36-25-22-24(30-14-29-22)32-26(33-25)31-20-7-3-17(13-27)4-8-20;24-18-11-16(15-7-9-26-10-8-15)3-6-19(18)32-22-20-21(28-13-27-20)30-23(31-22)29-17-4-1-14(12-25)2-5-17/h2-16,19H,18H2,1H3,(H,36,37,38);3-12,14H,1-2H3,(H2,28,34,35)(H2,29,30,31,32,33);1-11,13H,(H2,27,28,29,30,31).
What are the key properties of 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide?
4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide has a molecular weight of 1511.45 g/mol, XLogP of 17.17, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 157231757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).