4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C108H87F2N23O4S — CID 158822986

About 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 158822986) has the molecular formula C108H87F2N23O4S and a molecular weight of 1841.10 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 158822986
• Molecular Formula: C108H87F2N23O4S
• Molecular Weight: 1841.10 g/mol
• Exact Mass: 1839.70
• IUPAC Name: 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)ccn1.Cc1cc(-c2ccnc(F)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccsc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C28H24N6O.2C27H21FN6O.C26H21N5OS/c1-17-13-22(21-9-11-30-19(3)15-21)14-18(2)26(17)35-27-25-24(10-12-34(25)4)32-28(33-27)31-23-7-5-20(16-29)6-8-23;1-16-12-20(19-8-10-30-23(28)14-19)13-17(2)25(16)35-26-24-22(9-11-34(24)3)32-27(33-26)31-21-6-4-18(15-29)5-7-21;1-16-12-19(21-8-10-30-15-22(21)28)13-17(2)25(16)35-26-24-23(9-11-34(24)3)32-27(33-26)31-20-6-4-18(14-29)5-7-20;1-16-12-20(19-9-11-33-15-19)13-17(2)24(16)32-25-23-22(8-10-31(23)3)29-26(30-25)28-21-6-4-18(14-27)5-7-21/h5-15H,1-4H3,(H,31,32,33);4-14H,1-3H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);4-13,15H,1-3H3,(H,28,29,30)
• InChIKey: IWCJCTAKSFZGHS-UHFFFAOYSA-N
• XLogP: 25.47
• TPSA: 341.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.10
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 158822986) is 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-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-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)ccn1.Cc1cc(-c2ccnc(F)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccsc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is IWCJCTAKSFZGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O.2C27H21FN6O.C26H21N5OS/c1-17-13-22(21-9-11-30-19(3)15-21)14-18(2)26(17)35-27-25-24(10-12-34(25)4)32-28(33-27)31-23-7-5-20(16-29)6-8-23;1-16-12-20(19-8-10-30-23(28)14-19)13-17(2)25(16)35-26-24-22(9-11-34(24)3)32-27(33-26)31-21-6-4-18(15-29)5-7-21;1-16-12-19(21-8-10-30-15-22(21)28)13-17(2)25(16)35-26-24-23(9-11-34(24)3)32-27(33-26)31-20-6-4-18(14-29)5-7-20;1-16-12-20(19-9-11-33-15-19)13-17(2)24(16)32-25-23-22(8-10-31(23)3)29-26(30-25)28-21-6-4-18(14-27)5-7-21/h5-15H,1-4H3,(H,31,32,33);4-14H,1-3H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);4-13,15H,1-3H3,(H,28,29,30).

What are the key properties of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1841.10 g/mol, XLogP of 25.47, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-dimethyl-4-thiophen-3-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).