4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C108H87FN28O3 — CID 157304607

About 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 157304607) has the molecular formula C108H87FN28O3 and a molecular weight of 1844.07 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 157304607
• Molecular Formula: C108H87FN28O3
• Molecular Weight: 1844.07 g/mol
• Exact Mass: 1842.75
• IUPAC Name: 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2ccc(F)c(C#N)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccnn2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C29H21FN6O.C28H22N8.C26H23N7O.C25H21N7O/c1-17-12-21(20-6-9-24(30)22(14-20)16-32)13-18(2)27(17)37-28-26-25(10-11-36(26)3)34-29(35-28)33-23-7-4-19(15-31)5-8-23;1-17-12-20(23-8-10-31-16-21(23)15-30)13-18(2)25(17)34-27-26-24(9-11-36(26)3)33-28(35-27)32-22-6-4-19(14-29)5-7-22;1-16-13-19(22-9-11-28-33(22)4)14-17(2)24(16)34-25-23-21(10-12-32(23)3)30-26(31-25)29-20-7-5-18(15-27)6-8-20;1-15-10-18(19-13-27-28-14-19)11-16(2)23(15)33-24-22-21(8-9-32(22)3)30-25(31-24)29-20-6-4-17(12-26)5-7-20/h4-14H,1-3H3,(H,33,34,35);4-13,16H,1-3H3,(H2,32,33,34,35);5-14H,1-4H3,(H,29,30,31);4-11,13-14H,1-3H3,(H,27,28)(H,29,30,31)
• InChIKey: BCHRAEWFZGIKQD-UHFFFAOYSA-N
• XLogP: 23.32
• TPSA: 412.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.07
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 157304607) is 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(F)c(C#N)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccnn2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is BCHRAEWFZGIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6O.C28H22N8.C26H23N7O.C25H21N7O/c1-17-12-21(20-6-9-24(30)22(14-20)16-32)13-18(2)27(17)37-28-26-25(10-11-36(26)3)34-29(35-28)33-23-7-4-19(15-31)5-8-23;1-17-12-20(23-8-10-31-16-21(23)15-30)13-18(2)25(17)34-27-26-24(9-11-36(26)3)33-28(35-27)32-22-6-4-19(14-29)5-7-22;1-16-13-19(22-9-11-28-33(22)4)14-17(2)24(16)34-25-23-21(10-12-32(23)3)30-26(31-25)29-20-7-5-18(15-27)6-8-20;1-15-10-18(19-13-27-28-14-19)11-16(2)23(15)33-24-22-21(8-9-32(22)3)30-25(31-24)29-20-6-4-17(12-26)5-7-20/h4-14H,1-3H3,(H,33,34,35);4-13,16H,1-3H3,(H2,32,33,34,35);5-14H,1-4H3,(H,29,30,31);4-11,13-14H,1-3H3,(H,27,28)(H,29,30,31).

What are the key properties of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?

4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1844.07 g/mol, XLogP of 23.32, 20 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 157304607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).