4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C110H92ClN25O6 — CID 157162382

About 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 157162382) has the molecular formula C110H92ClN25O6 and a molecular weight of 1895.57 g/mol. Its IUPAC name is 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 157162382
• Molecular Formula: C110H92ClN25O6
• Molecular Weight: 1895.57 g/mol
• Exact Mass: 1893.74
• IUPAC Name: 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: COc1cnccc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1.COc1ncc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cn1.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12.Cc1cnccc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1
• InChI: InChI=1S/C28H24N6O2.C28H24N6O.C27H21ClN6O.C27H23N7O2/c1-17-13-20(22-9-11-30-16-24(22)35-4)14-18(2)26(17)36-27-25-23(10-12-34(25)3)32-28(33-27)31-21-7-5-19(15-29)6-8-21;1-17-13-21(23-9-11-30-16-19(23)3)14-18(2)26(17)35-27-25-24(10-12-34(25)4)32-28(33-27)31-22-7-5-20(15-29)6-8-22;1-16-12-20(19-8-10-30-11-9-19)13-17(2)25(16)35-26-24-23(22(28)15-34(24)3)32-27(33-26)31-21-6-4-18(14-29)5-7-21;1-16-11-19(20-14-29-27(35-4)30-15-20)12-17(2)24(16)36-25-23-22(9-10-34(23)3)32-26(33-25)31-21-7-5-18(13-28)6-8-21/h5-14,16H,1-4H3,(H,31,32,33);5-14,16H,1-4H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);5-12,14-15H,1-4H3,(H,31,32,33)
• InChIKey: AMNIFPNWGQRUAE-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 385.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.57
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 157162382) is 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is COc1cnccc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1.COc1ncc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ccn(C)c34)c(C)c2)cn1.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12.Cc1cnccc1-c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccn(C)c23)c(C)c1.

What is the InChIKey of 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is AMNIFPNWGQRUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2.C28H24N6O.C27H21ClN6O.C27H23N7O2/c1-17-13-20(22-9-11-30-16-24(22)35-4)14-18(2)26(17)36-27-25-23(10-12-34(25)3)32-28(33-27)31-21-7-5-19(15-29)6-8-21;1-17-13-21(23-9-11-30-16-19(23)3)14-18(2)26(17)35-27-25-24(10-12-34(25)4)32-28(33-27)31-22-7-5-20(15-29)6-8-22;1-16-12-20(19-8-10-30-11-9-19)13-17(2)25(16)35-26-24-23(22(28)15-34(24)3)32-27(33-26)31-21-6-4-18(14-29)5-7-21;1-16-11-19(20-14-29-27(35-4)30-15-20)12-17(2)24(16)36-25-23-22(9-10-34(23)3)32-26(33-25)31-21-7-5-18(13-28)6-8-21/h5-14,16H,1-4H3,(H,31,32,33);5-14,16H,1-4H3,(H,31,32,33);4-13,15H,1-3H3,(H,31,32,33);5-12,14-15H,1-4H3,(H,31,32,33).

What are the key properties of 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1895.57 g/mol, XLogP of 24.59, 22 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 157162382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).