4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile

C135H114ClFN32O5 — CID 160566684

About 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile (PubChem CID 160566684) has the molecular formula C135H114ClFN32O5 and a molecular weight of 2319.07 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile
• PubChem CID: 160566684
• Molecular Formula: C135H114ClFN32O5
• Molecular Weight: 2319.07 g/mol
• Exact Mass: 2316.93
• IUPAC Name: 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile
• SMILES: Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)c(F)c1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cn1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)nc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4)cc3C)c3ncn(C)c3n2)cc1
• InChI: InChI=1S/C28H23FN6O.C27H21ClN6O.2C27H23N7O.C26H24N6O/c1-16-5-10-22(23(29)11-16)20-12-17(2)25(18(3)13-20)36-27-24-26(35(4)15-31-24)33-28(34-27)32-21-8-6-19(14-30)7-9-21;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;1-16-5-10-22(29-14-16)20-11-17(2)24(18(3)12-20)35-26-23-25(34(4)15-30-23)32-27(33-26)31-21-8-6-19(13-28)7-9-21;1-16-11-21(20-8-5-18(3)29-14-20)12-17(2)24(16)35-26-23-25(34(4)15-30-23)32-27(33-26)31-22-9-6-19(13-28)7-10-22;1-16-5-7-21(8-6-16)29-26-30-24-22(28-15-32(24)4)25(31-26)33-23-17(2)13-20(14-18(23)3)19-9-11-27-12-10-19/h5-13,15H,1-4H3,(H,32,33,34);4-13,15H,1-3H3,(H,31,32,33);2*5-12,14-15H,1-4H3,(H,31,32,33);5-15H,1-4H3,(H,29,30,31)
• InChIKey: QZZXQZIOFMVYQY-UHFFFAOYSA-N
• XLogP: 30.61
• TPSA: 458.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.07
LogP ≤ 5	30.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile (CID 160566684) is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile is Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)c(F)c1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cn1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)nc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(Cl)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4)cc3C)c3ncn(C)c3n2)cc1.

What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile?

The InChIKey is QZZXQZIOFMVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O.C27H21ClN6O.2C27H23N7O.C26H24N6O/c1-16-5-10-22(23(29)11-16)20-12-17(2)25(18(3)13-20)36-27-24-26(35(4)15-31-24)33-28(34-27)32-21-8-6-19(14-30)7-9-21;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;1-16-5-10-22(29-14-16)20-11-17(2)24(18(3)12-20)35-26-23-25(34(4)15-30-23)32-27(33-26)31-21-8-6-19(13-28)7-9-21;1-16-11-21(20-8-5-18(3)29-14-20)12-17(2)24(16)35-26-23-25(34(4)15-30-23)32-27(33-26)31-22-9-6-19(13-28)7-10-22;1-16-5-7-21(8-6-16)29-26-30-24-22(28-15-32(24)4)25(31-26)33-23-17(2)13-20(14-18(23)3)19-9-11-27-12-10-19/h5-13,15H,1-4H3,(H,32,33,34);4-13,15H,1-3H3,(H,31,32,33);2*5-12,14-15H,1-4H3,(H,31,32,33);5-15H,1-4H3,(H,29,30,31).

What are the key properties of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile?

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile has a molecular weight of 2319.07 g/mol, XLogP of 30.61, 25 rotatable bonds, 5 hydrogen bond donors, and 37 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-[[6-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methyl-N-(4-methylphenyl)purin-2-amine;4-[[6-[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 160566684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).