4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C130H98N30O8S — CID 159798444

About 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 159798444) has the molecular formula C130H98N30O8S and a molecular weight of 2240.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 159798444
• Molecular Formula: C130H98N30O8S
• Molecular Weight: 2240.48 g/mol
• Exact Mass: 2238.79
• IUPAC Name: 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccncc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.N#Cc1ccc(Nc2nc3c(c(Oc4ccc(-c5ccncc5)cc4)n2)CC=N3)cc1
• InChI: InChI=1S/C28H22N6O2.C27H22N6O3S.C26H20N6O.C25H18N6O.C24H16N6O/c1-16-13-21(19-5-7-20(8-6-19)25(30)35)14-17(2)24(16)36-27-23-11-12-31-26(23)33-28(34-27)32-22-9-3-18(15-29)4-10-22;1-16-13-20(19-5-9-22(10-6-19)37(29,34)35)14-17(2)24(16)36-26-23-11-12-30-25(23)32-27(33-26)31-21-7-3-18(15-28)4-8-21;1-16-13-20(19-7-10-28-11-8-19)14-17(2)23(16)33-25-22-9-12-29-24(22)31-26(32-25)30-21-5-3-18(15-27)4-6-21;1-16-14-19(18-8-11-27-12-9-18)4-7-22(16)32-24-21-10-13-28-23(21)30-25(31-24)29-20-5-2-17(15-26)3-6-20;25-15-16-1-5-19(6-2-16)28-24-29-22-21(11-14-27-22)23(30-24)31-20-7-3-17(4-8-20)18-9-12-26-13-10-18/h3-10,12-14H,11H2,1-2H3,(H2,30,35)(H,32,33,34);3-10,12-14H,11H2,1-2H3,(H2,29,34,35)(H,31,32,33);3-8,10-14H,9H2,1-2H3,(H,30,31,32);2-9,11-14H,10H2,1H3,(H,29,30,31);1-10,12-14H,11H2,(H,28,29,30)
• InChIKey: NJLWZODZZRFQTM-UHFFFAOYSA-N
• XLogP: 27.14
• TPSA: 557.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.48
LogP ≤ 5	27.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 159798444) is 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.Cc1cc(-c2ccncc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CC=N2.N#Cc1ccc(Nc2nc3c(c(Oc4ccc(-c5ccncc5)cc4)n2)CC=N3)cc1.

What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is NJLWZODZZRFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2.C27H22N6O3S.C26H20N6O.C25H18N6O.C24H16N6O/c1-16-13-21(19-5-7-20(8-6-19)25(30)35)14-17(2)24(16)36-27-23-11-12-31-26(23)33-28(34-27)32-22-9-3-18(15-29)4-10-22;1-16-13-20(19-5-9-22(10-6-19)37(29,34)35)14-17(2)24(16)36-26-23-11-12-30-25(23)32-27(33-26)31-21-7-3-18(15-28)4-8-21;1-16-13-20(19-7-10-28-11-8-19)14-17(2)23(16)33-25-22-9-12-29-24(22)31-26(32-25)30-21-5-3-18(15-27)4-6-21;1-16-14-19(18-8-11-27-12-9-18)4-7-22(16)32-24-21-10-13-28-23(21)30-25(31-24)29-20-5-2-17(15-26)3-6-20;25-15-16-1-5-19(6-2-16)28-24-29-22-21(11-14-27-22)23(30-24)31-20-7-3-17(4-8-20)18-9-12-26-13-10-18/h3-10,12-14H,11H2,1-2H3,(H2,30,35)(H,32,33,34);3-10,12-14H,11H2,1-2H3,(H2,29,34,35)(H,31,32,33);3-8,10-14H,9H2,1-2H3,(H,30,31,32);2-9,11-14H,10H2,1H3,(H,29,30,31);1-10,12-14H,11H2,(H,28,29,30).

What are the key properties of 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 2240.48 g/mol, XLogP of 27.14, 27 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzamide;4-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]benzenesulfonamide;4-[[4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2-methyl-4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-pyridin-4-ylphenoxy)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 159798444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).