4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate

C91H78N18O7 — CID 158512389

About 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate

4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate (PubChem CID 158512389) has the molecular formula C91H78N18O7 and a molecular weight of 1535.74 g/mol. Its IUPAC name is 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate.

Molecular Properties

• Compound Name: 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
• PubChem CID: 158512389
• Molecular Formula: C91H78N18O7
• Molecular Weight: 1535.74 g/mol
• Exact Mass: 1534.63
• IUPAC Name: 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
• SMILES: CC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1cc(-c2ccc(C(=O)N3CCCC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C33H30N6O2.C29H24N6O3.C29H24N6O2/c1-21-18-26(24-8-10-25(11-9-24)32(40)39-15-4-5-16-39)19-22(2)30(21)41-31-29-28(14-17-38(29)3)36-33(37-31)35-27-12-6-23(20-34)7-13-27;1-17-13-22(20-7-9-21(10-8-20)28(36)37-4)14-18(2)25(17)38-27-24-26(35(3)16-31-24)33-29(34-27)32-23-11-5-19(15-30)6-12-23;1-17-13-23(22-9-7-21(8-10-22)19(3)36)14-18(2)26(17)37-28-25-27(35(4)16-31-25)33-29(34-28)32-24-11-5-20(15-30)6-12-24/h6-14,17-19H,4-5,15-16H2,1-3H3,(H,35,36,37);5-14,16H,1-4H3,(H,32,33,34);5-14,16H,1-4H3,(H,32,33,34)
• InChIKey: HLFJDQYAVRSQDY-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 316.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.74
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?

The IUPAC name of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate (CID 158512389) is 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate.

What is the SMILES notation for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?

The canonical SMILES for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate is CC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1cc(-c2ccc(C(=O)N3CCCC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?

The InChIKey is HLFJDQYAVRSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O2.C29H24N6O3.C29H24N6O2/c1-21-18-26(24-8-10-25(11-9-24)32(40)39-15-4-5-16-39)19-22(2)30(21)41-31-29-28(14-17-38(29)3)36-33(37-31)35-27-12-6-23(20-34)7-13-27;1-17-13-22(20-7-9-21(10-8-20)28(36)37-4)14-18(2)25(17)38-27-24-26(35(3)16-31-24)33-29(34-27)32-23-11-5-19(15-30)6-12-23;1-17-13-23(22-9-7-21(8-10-22)19(3)36)14-18(2)26(17)37-28-25-27(35(4)16-31-25)33-29(34-28)32-24-11-5-20(15-30)6-12-24/h6-14,17-19H,4-5,15-16H2,1-3H3,(H,35,36,37);5-14,16H,1-4H3,(H,32,33,34);5-14,16H,1-4H3,(H,32,33,34).

What are the key properties of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?

4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate has a molecular weight of 1535.74 g/mol, XLogP of 18.99, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate is sourced from PubChem (CID 158512389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).