4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C136H122FN29O5 — CID 157053194

About 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 157053194) has the molecular formula C136H122FN29O5 and a molecular weight of 2261.67 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 157053194
• Molecular Formula: C136H122FN29O5
• Molecular Weight: 2261.67 g/mol
• Exact Mass: 2260.02
• IUPAC Name: 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(F)cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)c1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccnn4C)cc3C)c3c(ccn3C)n2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4cn[nH]c4)cc3C)c3c(ccn3C)n2)cc1.Cc1ncc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cn1
• InChI: InChI=1S/C29H24FN5O.C29H25N5O.C27H23N7O.C26H26N6O.C25H24N6O/c1-17-11-21(15-23(30)12-17)22-13-18(2)27(19(3)14-22)36-28-26-25(9-10-35(26)4)33-29(34-28)32-24-7-5-20(16-31)6-8-24;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;1-16-11-20(21-14-29-18(3)30-15-21)12-17(2)25(16)35-26-24-23(9-10-34(24)4)32-27(33-26)31-22-7-5-19(13-28)6-8-22;1-16-6-8-20(9-7-16)28-26-29-21-11-13-31(4)23(21)25(30-26)33-24-17(2)14-19(15-18(24)3)22-10-12-27-32(22)5;1-15-5-7-20(8-6-15)28-25-29-21-9-10-31(4)22(21)24(30-25)32-23-16(2)11-18(12-17(23)3)19-13-26-27-14-19/h5-15H,1-4H3,(H,32,33,34);5-16H,1-4H3,(H,31,32,33);5-12,14-15H,1-4H3,(H,31,32,33);6-15H,1-5H3,(H,28,29,30);5-14H,1-4H3,(H,26,27)(H,28,29,30)
• InChIKey: AALHVXYVYRUBHZ-UHFFFAOYSA-N
• XLogP: 31.48
• TPSA: 403.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2261.67
LogP ≤ 5	31.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 157053194) is 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(F)cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)c1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccnn4C)cc3C)c3c(ccn3C)n2)cc1.Cc1ccc(Nc2nc(Oc3c(C)cc(-c4cn[nH]c4)cc3C)c3c(ccn3C)n2)cc1.Cc1ncc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cn1.

What is the InChIKey of 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is AALHVXYVYRUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O.C29H25N5O.C27H23N7O.C26H26N6O.C25H24N6O/c1-17-11-21(15-23(30)12-17)22-13-18(2)27(19(3)14-22)36-28-26-25(9-10-35(26)4)33-29(34-28)32-24-7-5-20(16-31)6-8-24;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;1-16-11-20(21-14-29-18(3)30-15-21)12-17(2)25(16)35-26-24-23(9-10-34(24)4)32-27(33-26)31-22-7-5-19(13-28)6-8-22;1-16-6-8-20(9-7-16)28-26-29-21-11-13-31(4)23(21)25(30-26)33-24-17(2)14-19(15-18(24)3)22-10-12-27-32(22)5;1-15-5-7-20(8-6-15)28-25-29-21-9-10-31(4)22(21)24(30-25)32-23-16(2)11-18(12-17(23)3)19-13-26-27-14-19/h5-15H,1-4H3,(H,32,33,34);5-16H,1-4H3,(H,31,32,33);5-12,14-15H,1-4H3,(H,31,32,33);6-15H,1-5H3,(H,28,29,30);5-14H,1-4H3,(H,26,27)(H,28,29,30).

What are the key properties of 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 2261.67 g/mol, XLogP of 31.48, 25 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 157053194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).