4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C96H82N18O6 — CID 159648896

About 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 159648896) has the molecular formula C96H82N18O6 and a molecular weight of 1583.83 g/mol. Its IUPAC name is 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 159648896
• Molecular Formula: C96H82N18O6
• Molecular Weight: 1583.83 g/mol
• Exact Mass: 1582.67
• IUPAC Name: 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: CC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1cc(-c2ccc(C(=O)C3CCC(C#N)C3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C35H30N6O2.C32H28N6O2.C29H24N6O2/c1-21-16-28(25-8-10-26(11-9-25)32(42)27-7-4-24(18-27)20-37)17-22(2)33(21)43-34-31-30(14-15-41(31)3)39-35(40-34)38-29-12-5-23(19-36)6-13-29;1-19-16-24(22-6-8-23(9-7-22)30(39)34-25-12-13-25)17-20(2)29(19)40-31-28-27(14-15-38(28)3)36-32(37-31)35-26-10-4-21(18-33)5-11-26;1-17-13-23(22-9-7-21(8-10-22)19(3)36)14-18(2)26(17)37-28-25-27(31-16-35(25)4)33-29(34-28)32-24-11-5-20(15-30)6-12-24/h5-6,8-17,24,27H,4,7,18H2,1-3H3,(H,38,39,40);4-11,14-17,25H,12-13H2,1-3H3,(H,34,39)(H,35,36,37);5-14,16H,1-4H3,(H,32,33,34)
• InChIKey: MRHUYDHUYSXYGF-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 327.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.83
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 159648896) is 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is CC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1cc(-c2ccc(C(=O)C3CCC(C#N)C3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is MRHUYDHUYSXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O2.C32H28N6O2.C29H24N6O2/c1-21-16-28(25-8-10-26(11-9-25)32(42)27-7-4-24(18-27)20-37)17-22(2)33(21)43-34-31-30(14-15-41(31)3)39-35(40-34)38-29-12-5-23(19-36)6-13-29;1-19-16-24(22-6-8-23(9-7-22)30(39)34-25-12-13-25)17-20(2)29(19)40-31-28-27(14-15-38(28)3)36-32(37-31)35-26-10-4-21(18-33)5-11-26;1-17-13-23(22-9-7-21(8-10-22)19(3)36)14-18(2)26(17)37-28-25-27(31-16-35(25)4)33-29(34-28)32-24-11-5-20(15-30)6-12-24/h5-6,8-17,24,27H,4,7,18H2,1-3H3,(H,38,39,40);4-11,14-17,25H,12-13H2,1-3H3,(H,34,39)(H,35,36,37);5-14,16H,1-4H3,(H,32,33,34).

What are the key properties of 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1583.83 g/mol, XLogP of 20.59, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-(4-acetylphenyl)-2,6-dimethylphenoxy]-7-methylpurin-2-yl]amino]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide;4-[[4-[4-[4-(3-cyanocyclopentanecarbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 159648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).