4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide

C78H54Cl5N21O7S — CID 161128971

About 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide

4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide (PubChem CID 161128971) has the molecular formula C78H54Cl5N21O7S and a molecular weight of 1606.76 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide
• PubChem CID: 161128971
• Molecular Formula: C78H54Cl5N21O7S
• Molecular Weight: 1606.76 g/mol
• Exact Mass: 1603.27
• IUPAC Name: 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide
• SMILES: Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cn1cnc2c(Oc3c(Cl)cc(-c4ccc(C(N)=O)cc4)cc3Cl)nc(Nc3ccc(C#N)cc3)nc21.Cn1cnc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(Cl)cc(-c4ccc(C(N)=O)cc4)cc3Cl)c21
• InChI: InChI=1S/2C26H17Cl2N7O2.C26H20ClN7O3S/c1-35-13-31-24-21(35)25(34-26(33-24)32-18-8-2-14(12-29)3-9-18)37-22-19(27)10-17(11-20(22)28)15-4-6-16(7-5-15)23(30)36;1-35-13-31-21-24(35)33-26(32-18-8-2-14(12-29)3-9-18)34-25(21)37-22-19(27)10-17(11-20(22)28)15-4-6-16(7-5-15)23(30)36;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/h2*2-11,13H,1H3,(H2,30,36)(H,32,33,34);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33)
• InChIKey: ULXVWHNXZSUSLP-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 412.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.76
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide?

The IUPAC name of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide (CID 161128971) is 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide.

What is the SMILES notation for 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide?

The canonical SMILES for 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide is Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cn1cnc2c(Oc3c(Cl)cc(-c4ccc(C(N)=O)cc4)cc3Cl)nc(Nc3ccc(C#N)cc3)nc21.Cn1cnc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(Cl)cc(-c4ccc(C(N)=O)cc4)cc3Cl)c21.

What is the InChIKey of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide?

The InChIKey is ULXVWHNXZSUSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17Cl2N7O2.C26H20ClN7O3S/c1-35-13-31-24-21(35)25(34-26(33-24)32-18-8-2-14(12-29)3-9-18)37-22-19(27)10-17(11-20(22)28)15-4-6-16(7-5-15)23(30)36;1-35-13-31-21-24(35)33-26(32-18-8-2-14(12-29)3-9-18)34-25(21)37-22-19(27)10-17(11-20(22)28)15-4-6-16(7-5-15)23(30)36;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/h2*2-11,13H,1H3,(H2,30,36)(H,32,33,34);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33).

What are the key properties of 4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide?

4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide has a molecular weight of 1606.76 g/mol, XLogP of 16.73, 18 rotatable bonds, 6 hydrogen bond donors, and 25 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-[3,5-dichloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxyphenyl]benzamide;4-[3,5-dichloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxyphenyl]benzamide is sourced from PubChem (CID 161128971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).