4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C139H111Cl3FN29O6 — CID 159536837

About 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 159536837) has the molecular formula C139H111Cl3FN29O6 and a molecular weight of 2408.97 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 159536837
• Molecular Formula: C139H111Cl3FN29O6
• Molecular Weight: 2408.97 g/mol
• Exact Mass: 2405.83
• IUPAC Name: 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)nc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1
• InChI: InChI=1S/C29H23FN6O2.C29H25N5O.C28H24N6O.C27H21ClN6O.C26H18Cl2N6O/c1-16-12-20(22-9-6-19(27(32)37)14-23(22)30)13-17(2)26(16)38-28-25-24(10-11-36(25)3)34-29(35-28)33-21-7-4-18(15-31)5-8-21;1-18-5-9-22(10-6-18)23-15-19(2)27(20(3)16-23)35-28-26-25(13-14-34(26)4)32-29(33-28)31-24-11-7-21(17-30)8-12-24;1-17-5-10-23(30-16-17)21-13-18(2)26(19(3)14-21)35-27-25-24(11-12-34(25)4)32-28(33-27)31-22-8-6-20(15-29)7-9-22;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/h4-14H,1-3H3,(H2,32,37)(H,33,34,35);5-16H,1-4H3,(H,31,32,33);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)
• InChIKey: MDRVWEALDOUWEQ-UHFFFAOYSA-N
• XLogP: 32.99
• TPSA: 460.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2408.97
LogP ≤ 5	32.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 159536837) is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)nc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.

What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is MDRVWEALDOUWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2.C29H25N5O.C28H24N6O.C27H21ClN6O.C26H18Cl2N6O/c1-16-12-20(22-9-6-19(27(32)37)14-23(22)30)13-17(2)26(16)38-28-25-24(10-11-36(25)3)34-29(35-28)33-21-7-4-18(15-31)5-8-21;1-18-5-9-22(10-6-18)23-15-19(2)27(20(3)16-23)35-28-26-25(13-14-34(26)4)32-29(33-28)31-24-11-7-21(17-30)8-12-24;1-17-5-10-23(30-16-17)21-13-18(2)26(19(3)14-21)35-27-25-24(11-12-34(25)4)32-28(33-27)31-22-8-6-20(15-29)7-9-22;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/h4-14H,1-3H3,(H2,32,37)(H,33,34,35);5-16H,1-4H3,(H,31,32,33);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).

What are the key properties of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 2408.97 g/mol, XLogP of 32.99, 26 rotatable bonds, 6 hydrogen bond donors, and 34 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-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 159536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).