4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile

C132H78Cl4F13N35OS — CID 163576486

About 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 163576486) has the molecular formula C132H78Cl4F13N35OS and a molecular weight of 2591.17 g/mol. Its IUPAC name is 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 163576486
• Molecular Formula: C132H78Cl4F13N35OS
• Molecular Weight: 2591.17 g/mol
• Exact Mass: 2587.54
• IUPAC Name: 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
• SMILES: N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cc(Cl)nc(Cl)c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4Cl)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(F)c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cn[nH]c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1
• InChI: InChI=1S/C25H15F2N5O.2C22H12Cl2F2N6.C22H13F3N6.C21H13F2N5S.C20H13F2N7/c26-20-11-16(19-14-33-22-4-2-1-3-18(19)22)12-21(27)24(20)31-23-9-10-29-25(32-23)30-17-7-5-15(13-28)6-8-17;23-19-15(5-7-28-21(19)24)13-9-16(25)20(17(26)10-13)31-18-6-8-29-22(32-18)30-14-3-1-12(11-27)2-4-14;23-18-9-14(10-19(24)30-18)13-7-16(25)21(17(26)8-13)31-20-5-6-28-22(32-20)29-15-3-1-12(11-27)2-4-15;23-17-9-15(14-5-7-27-19(25)11-14)10-18(24)21(17)30-20-6-8-28-22(31-20)29-16-3-1-13(12-26)2-4-16;22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16;21-16-7-13(14-10-25-26-11-14)8-17(22)19(16)28-18-5-6-24-20(29-18)27-15-3-1-12(9-23)2-4-15/h1-12,14H,(H2,29,30,31,32);1-10H,(H2,29,30,31,32);1-10H,(H2,28,29,31,32);1-11H,(H2,28,29,30,31);1-10,12H,(H2,25,26,27,28);1-8,10-11H,(H,25,26)(H2,24,27,28,29)
• InChIKey: GDXNJYGWLBVPAZ-UHFFFAOYSA-N
• XLogP: 35.15
• TPSA: 522.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2591.17
LogP ≤ 5	35.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile (CID 163576486) is 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cc(Cl)nc(Cl)c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4Cl)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(F)c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cn[nH]c4)cc3F)n2)cc1.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1.

What is the InChIKey of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is GDXNJYGWLBVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N5O.2C22H12Cl2F2N6.C22H13F3N6.C21H13F2N5S.C20H13F2N7/c26-20-11-16(19-14-33-22-4-2-1-3-18(19)22)12-21(27)24(20)31-23-9-10-29-25(32-23)30-17-7-5-15(13-28)6-8-17;23-19-15(5-7-28-21(19)24)13-9-16(25)20(17(26)10-13)31-18-6-8-29-22(32-18)30-14-3-1-12(11-27)2-4-14;23-18-9-14(10-19(24)30-18)13-7-16(25)21(17(26)8-13)31-20-5-6-28-22(32-20)29-15-3-1-12(11-27)2-4-15;23-17-9-15(14-5-7-27-19(25)11-14)10-18(24)21(17)30-20-6-8-28-22(31-20)29-16-3-1-13(12-26)2-4-16;22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16;21-16-7-13(14-10-25-26-11-14)8-17(22)19(16)28-18-5-6-24-20(29-18)27-15-3-1-12(9-23)2-4-15/h1-12,14H,(H2,29,30,31,32);1-10H,(H2,29,30,31,32);1-10H,(H2,28,29,31,32);1-11H,(H2,28,29,30,31);1-10,12H,(H2,25,26,27,28);1-8,10-11H,(H,25,26)(H2,24,27,28,29).

What are the key properties of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 2591.17 g/mol, XLogP of 35.15, 30 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-dichloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(2-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 163576486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).