4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C140H113Cl2F3N26O8 — CID 158123381

About 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 158123381) has the molecular formula C140H113Cl2F3N26O8 and a molecular weight of 2415.52 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 158123381
• Molecular Formula: C140H113Cl2F3N26O8
• Molecular Weight: 2415.52 g/mol
• Exact Mass: 2412.86
• IUPAC Name: 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: COc1c(C)cc(F)cc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1.Cc1cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc(F)c1F.Cc1cc(-c2ccc3c(c2)OCCO3)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(Nc2nc3c(c(Oc4ccc(-c5ccncc5)cc4Cl)n2)CC=N3)cc1
• InChI: InChI=1S/C30H26FN5O2.C30H25N5O3.C29H23F2N5O.C27H21ClN6O.C24H18ClN5O/c1-17-12-21(24-15-22(31)14-19(3)28(24)37-5)13-18(2)27(17)38-29-26-25(10-11-36(26)4)34-30(35-29)33-23-8-6-20(16-32)7-9-23;1-18-14-22(21-6-9-25-26(16-21)37-13-12-36-25)15-19(2)28(18)38-29-27-24(10-11-35(27)3)33-30(34-29)32-23-7-4-20(17-31)5-8-23;1-16-11-21(14-23(30)25(16)31)20-12-17(2)27(18(3)13-20)37-28-26-24(9-10-36(26)4)34-29(35-28)33-22-7-5-19(15-32)6-8-22;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;1-15-2-5-18(6-3-15)28-24-29-22-19(10-13-27-22)23(30-24)31-21-7-4-17(14-20(21)25)16-8-11-26-12-9-16/h6-15H,1-5H3,(H,33,34,35);4-11,14-16H,12-13H2,1-3H3,(H,32,33,34);5-14H,1-4H3,(H,33,34,35);4-13,15H,1-3H3,(H,31,32,33);2-9,11-14H,10H2,1H3,(H,28,29,30)
• InChIKey: FRWFHDFYWGRSJP-UHFFFAOYSA-N
• XLogP: 33.80
• TPSA: 415.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2415.52
LogP ≤ 5	33.80
H-Bond Donors ≤ 5	5
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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 158123381) is 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is COc1c(C)cc(F)cc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1.Cc1cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc(F)c1F.Cc1cc(-c2ccc3c(c2)OCCO3)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(Nc2nc3c(c(Oc4ccc(-c5ccncc5)cc4Cl)n2)CC=N3)cc1.

What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is FRWFHDFYWGRSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2.C30H25N5O3.C29H23F2N5O.C27H21ClN6O.C24H18ClN5O/c1-17-12-21(24-15-22(31)14-19(3)28(24)37-5)13-18(2)27(17)38-29-26-25(10-11-36(26)4)34-30(35-29)33-23-8-6-20(16-32)7-9-23;1-18-14-22(21-6-9-25-26(16-21)37-13-12-36-25)15-19(2)28(18)38-29-27-24(10-11-35(27)3)33-30(34-29)32-23-7-4-20(17-31)5-8-23;1-16-11-21(14-23(30)25(16)31)20-12-17(2)27(18(3)13-20)37-28-26-24(9-10-36(26)4)34-29(35-28)33-22-7-5-19(15-32)6-8-22;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;1-15-2-5-18(6-3-15)28-24-29-22-19(10-13-27-22)23(30-24)31-21-7-4-17(14-20(21)25)16-8-11-26-12-9-16/h6-15H,1-5H3,(H,33,34,35);4-11,14-16H,12-13H2,1-3H3,(H,32,33,34);5-14H,1-4H3,(H,33,34,35);4-13,15H,1-3H3,(H,31,32,33);2-9,11-14H,10H2,1H3,(H,28,29,30).

What are the key properties of 4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 2415.52 g/mol, XLogP of 33.80, 26 rotatable bonds, 5 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-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-[4-(3,4-difluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(5-fluoro-2-methoxy-3-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158123381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).