4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile

C133H108ClN37O11S2 — CID 159355791

About 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile

4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile (PubChem CID 159355791) has the molecular formula C133H108ClN37O11S2 and a molecular weight of 2500.16 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile
• PubChem CID: 159355791
• Molecular Formula: C133H108ClN37O11S2
• Molecular Weight: 2500.16 g/mol
• Exact Mass: 2497.82
• IUPAC Name: 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cn2)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(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccnnc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
• InChI: InChI=1S/C28H23N7O2.C27H22N8O2.C27H23N7O3S.C26H20ClN7O3S.C25H20N8O/c1-16-12-21(19-6-8-20(9-7-19)25(30)36)13-17(2)24(16)37-27-23-26(35(3)15-31-23)33-28(34-27)32-22-10-4-18(14-29)5-11-22;1-15-10-19(21-9-6-18(13-30-21)24(29)36)11-16(2)23(15)37-26-22-25(31-14-35(22)3)33-27(34-26)32-20-7-4-17(12-28)5-8-20;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;1-15-11-18(17-5-9-20(10-6-17)38(29,35)36)12-21(27)23(15)37-25-22-24(34(2)14-30-22)32-26(33-25)31-19-7-3-16(13-28)4-8-19;1-15-10-19(18-8-9-28-29-13-18)11-16(2)22(15)34-24-21-23(27-14-33(21)3)31-25(32-24)30-20-6-4-17(12-26)5-7-20/h4-13,15H,1-3H3,(H2,30,36)(H,32,33,34);4-11,13-14H,1-3H3,(H2,29,36)(H,32,33,34);4-13,15H,1-3H3,(H2,29,35,36)(H,31,32,33);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33);4-11,13-14H,1-3H3,(H,30,31,32)
• InChIKey: LHXBCKWPVOAUPV-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 688.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2500.16
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile (CID 159355791) is 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cn2)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(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccnnc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.

What is the InChIKey of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile?

The InChIKey is LHXBCKWPVOAUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2.C27H22N8O2.C27H23N7O3S.C26H20ClN7O3S.C25H20N8O/c1-16-12-21(19-6-8-20(9-7-19)25(30)36)13-17(2)24(16)37-27-23-26(35(3)15-31-23)33-28(34-27)32-22-10-4-18(14-29)5-11-22;1-15-10-19(21-9-6-18(13-30-21)24(29)36)11-16(2)23(15)37-26-22-25(31-14-35(22)3)33-27(34-26)32-20-7-4-17(12-28)5-8-20;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;1-15-11-18(17-5-9-20(10-6-17)38(29,35)36)12-21(27)23(15)37-25-22-24(34(2)14-30-22)32-26(33-25)31-19-7-3-16(13-28)4-8-19;1-15-10-19(18-8-9-28-29-13-18)11-16(2)22(15)34-24-21-23(27-14-33(21)3)31-25(32-24)30-20-6-4-17(12-26)5-7-20/h4-13,15H,1-3H3,(H2,30,36)(H,32,33,34);4-11,13-14H,1-3H3,(H2,29,36)(H,32,33,34);4-13,15H,1-3H3,(H2,29,35,36)(H,31,32,33);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33);4-11,13-14H,1-3H3,(H,30,31,32).

What are the key properties of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile?

4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile has a molecular weight of 2500.16 g/mol, XLogP of 24.30, 29 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzenesulfonamide;6-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]pyridine-3-carboxamide;4-[[6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 159355791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).