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

C81H69N21O7S2 — CID 158300360

IUPAC4-[[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
SMILESCc1cc(-c2ccc(N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/2C27H23N7O3S.C27H23N7O/c1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(30-15-34(23)3)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(34(3)15-30-23)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-8-21(29)9-7-19)13-17(2)24(16)35-26-23-25(30-15-34(23)3)32-27(33-26)31-22-10-4-18(14-28)5-11-22/h2*4-13,15H,1-3H3,(H2,29,35,36)(H,31,32,33);4-13,15H,29H2,1-3H3,(H,31,32,33)
InChIKeyGMKRTHNUKYJEOM-UHFFFAOYSA-N
MW1512.72 g/mol
LogP15.04
Rot. Bonds17

About 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

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 (PubChem CID 158300360) has the molecular formula C81H69N21O7S2 and a molecular weight of 1512.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158300360
Molecular FormulaC81H69N21O7S2
Molecular Weight1512.72 g/mol
Exact Mass1511.51
IUPAC Name4-[[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
SMILESCc1cc(-c2ccc(N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/2C27H23N7O3S.C27H23N7O/c1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(30-15-34(23)3)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(34(3)15-30-23)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-8-21(29)9-7-19)13-17(2)24(16)35-26-23-25(30-15-34(23)3)32-27(33-26)31-22-10-4-18(14-28)5-11-22/h2*4-13,15H,1-3H3,(H2,29,35,36)(H,31,32,33);4-13,15H,29H2,1-3H3,(H,31,32,33)
InChIKeyGMKRTHNUKYJEOM-UHFFFAOYSA-N
XLogP15.04
TPSA412.29 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.72
LogP ≤ 515.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[5-(Benzenesulfonyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 145979717
4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 145987095
4-[[4-[[5-(Benzenesulfonyl)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 145987383
2-fluoro-N-[4-[(1E,6E)-5-[4-[(2-fluorophenyl)sulfonylamino]phenyl]-1,7-bis[4-(9-methylpurin-6-yl)oxyphenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]benzenesulfonamide
CID 141730236
N-[4-[(1E,6E)-1,7-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]-4-fluorobenzenesulfonamide
CID 141730237
N-(4-fluorophenyl)-4-[(1E,6E)-5-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-1,7-bis[4-(9-methylpurin-6-yl)oxyphenyl]-4-oxohepta-1,6-dien-3-yl]benzenesulfonamide
CID 141730245
N-[4-[(1E,6E)-1,7-bis[4-(9-ethylpurin-6-yl)oxyphenyl]-5-[4-[(2-fluorophenyl)sulfonylamino]phenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]-2-fluorobenzenesulfonamide
CID 141730250
4-fluoro-N-[4-[(1E,6E)-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-1,7-bis[4-(9-methylpurin-6-yl)oxyphenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]benzenesulfonamide
CID 141730260
N-[4-[(1E,6E)-1,7-bis[4-(9-ethylpurin-6-yl)oxyphenyl]-5-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]-4-fluorobenzenesulfonamide
CID 141730267
N-[4-[(1E,6E)-1,7-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-5-[4-[(2-fluorophenyl)sulfonylamino]phenyl]-4-oxohepta-1,6-dien-3-yl]phenyl]-2-fluorobenzenesulfonamide
CID 141730268
4-[3-Chloro-4-[2-(4-cyanoanilino)-9-methyl-purin-6-yl]oxy-5-methyl-phenyl]benzenesulfonamide
CID 44124340
4-[4-[2-(4-Cyanoanilino)-7-methyl-purin-6-yl]oxy-3,5-dimethyl-phenyl]benzenesulfonamide
CID 57747293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.
What is the InChIKey of 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?
The InChIKey is GMKRTHNUKYJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N7O3S.C27H23N7O/c1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(30-15-34(23)3)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-10-22(11-7-19)38(29,35)36)13-17(2)24(16)37-26-23-25(34(3)15-30-23)32-27(33-26)31-21-8-4-18(14-28)5-9-21;1-16-12-20(19-6-8-21(29)9-7-19)13-17(2)24(16)35-26-23-25(30-15-34(23)3)32-27(33-26)31-22-10-4-18(14-28)5-11-22/h2*4-13,15H,1-3H3,(H2,29,35,36)(H,31,32,33);4-13,15H,29H2,1-3H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 1512.72 g/mol, XLogP of 15.04, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).