4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)

C113H103ClN26O4 — CID 159168783

About 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)

4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile) (PubChem CID 159168783) has the molecular formula C113H103ClN26O4 and a molecular weight of 1924.70 g/mol. Its IUPAC name is 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile).

Molecular Properties

• Compound Name: 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)
• PubChem CID: 159168783
• Molecular Formula: C113H103ClN26O4
• Molecular Weight: 1924.70 g/mol
• Exact Mass: 1922.83
• IUPAC Name: 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)
• SMILES: Cc1cc(-c2c(C)nn(C)c2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2c(C)nn(C)c2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(N(C)C)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2Cl)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C30H28N6O.2C28H27N7O.C27H21ClN6O/c1-19-16-23(22-8-12-25(13-9-22)35(3)4)17-20(2)28(19)37-29-27-26(14-15-36(27)5)33-30(34-29)32-24-10-6-21(18-31)7-11-24;2*1-16-13-21(24-18(3)33-35(6)19(24)4)14-17(2)26(16)36-27-25-23(11-12-34(25)5)31-28(32-27)30-22-9-7-20(15-29)8-10-22;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/h6-17H,1-5H3,(H,32,33,34);2*7-14H,1-6H3,(H,30,31,32);4-13,15H,1-3H3,(H,31,32,33)
• InChIKey: KLKMXYPUKUWVMI-UHFFFAOYSA-N
• XLogP: 25.45
• TPSA: 354.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.70
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)?

The IUPAC name of 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile) (CID 159168783) is 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile).

What is the SMILES notation for 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)?

The canonical SMILES for 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile) is Cc1cc(-c2c(C)nn(C)c2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2c(C)nn(C)c2C)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(N(C)C)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2Cl)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)?

The InChIKey is KLKMXYPUKUWVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O.2C28H27N7O.C27H21ClN6O/c1-19-16-23(22-8-12-25(13-9-22)35(3)4)17-20(2)28(19)37-29-27-26(14-15-36(27)5)33-30(34-29)32-24-10-6-21(18-31)7-11-24;2*1-16-13-21(24-18(3)33-35(6)19(24)4)14-17(2)26(16)36-27-25-23(11-12-34(25)5)31-28(32-27)30-22-9-7-20(15-29)8-10-22;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/h6-17H,1-5H3,(H,32,33,34);2*7-14H,1-6H3,(H,30,31,32);4-13,15H,1-3H3,(H,31,32,33).

What are the key properties of 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile)?

4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile) has a molecular weight of 1924.70 g/mol, XLogP of 25.45, 21 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[4-(dimethylamino)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;bis(4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile) is sourced from PubChem (CID 159168783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).