2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile

C126H127F4N37O4S — CID 161383490

About 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile

2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile (PubChem CID 161383490) has the molecular formula C126H127F4N37O4S and a molecular weight of 2331.72 g/mol. Its IUPAC name is 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile
• PubChem CID: 161383490
• Molecular Formula: C126H127F4N37O4S
• Molecular Weight: 2331.72 g/mol
• Exact Mass: 2330.05
• IUPAC Name: 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile
• SMILES: CCN1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4cc[nH]c4n3)cc2F)CC1.CN(C)CCOc1ccc(Nc2nc(Nc3cccc(CC#N)c3)c3cc[nH]c3n2)cc1.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4cc[nH]c4n3)cc2)CC1.N#CCc1cccc(Nc2nc(Nc3ccc(N4CCC(F)(F)CC4)c(F)c3)nc3[nH]ccc23)c1.N#CCc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C26H27FN8.C26H27N7O.C25H22F3N7.C25H26N8O2S.C24H25N7O/c1-2-34-12-14-35(15-13-34)23-7-6-20(17-22(23)27)31-26-32-24-21(9-11-29-24)25(33-26)30-19-5-3-4-18(16-19)8-10-28;27-12-10-19-4-3-5-21(18-19)29-25-23-11-13-28-24(23)31-26(32-25)30-20-6-8-22(9-7-20)34-17-16-33-14-1-2-15-33;26-20-15-18(4-5-21(20)35-12-8-25(27,28)9-13-35)32-24-33-22-19(7-11-30-22)23(34-24)31-17-3-1-2-16(14-17)6-10-29;1-36(34,35)33-15-13-32(14-16-33)21-7-5-19(6-8-21)29-25-30-23-22(10-12-27-23)24(31-25)28-20-4-2-3-18(17-20)9-11-26;1-31(2)14-15-32-20-8-6-18(7-9-20)28-24-29-22-21(11-13-26-22)23(30-24)27-19-5-3-4-17(16-19)10-12-25/h3-7,9,11,16-17H,2,8,12-15H2,1H3,(H3,29,30,31,32,33);3-9,11,13,18H,1-2,10,14-17H2,(H3,28,29,30,31,32);1-5,7,11,14-15H,6,8-9,12-13H2,(H3,30,31,32,33,34);2-8,10,12,17H,9,13-16H2,1H3,(H3,27,28,29,30,31);3-9,11,13,16H,10,14-15H2,1-2H3,(H3,26,27,28,29,30)
• InChIKey: VSAKDLDJTSVNCR-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 522.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2331.72
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile?

The IUPAC name of 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile (CID 161383490) is 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile.

What is the SMILES notation for 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile?

The canonical SMILES for 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile is CCN1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4cc[nH]c4n3)cc2F)CC1.CN(C)CCOc1ccc(Nc2nc(Nc3cccc(CC#N)c3)c3cc[nH]c3n2)cc1.CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4cc[nH]c4n3)cc2)CC1.N#CCc1cccc(Nc2nc(Nc3ccc(N4CCC(F)(F)CC4)c(F)c3)nc3[nH]ccc23)c1.N#CCc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)c1.

What is the InChIKey of 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile?

The InChIKey is VSAKDLDJTSVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8.C26H27N7O.C25H22F3N7.C25H26N8O2S.C24H25N7O/c1-2-34-12-14-35(15-13-34)23-7-6-20(17-22(23)27)31-26-32-24-21(9-11-29-24)25(33-26)30-19-5-3-4-18(16-19)8-10-28;27-12-10-19-4-3-5-21(18-19)29-25-23-11-13-28-24(23)31-26(32-25)30-20-6-8-22(9-7-20)34-17-16-33-14-1-2-15-33;26-20-15-18(4-5-21(20)35-12-8-25(27,28)9-13-35)32-24-33-22-19(7-11-30-22)23(34-24)31-17-3-1-2-16(14-17)6-10-29;1-36(34,35)33-15-13-32(14-16-33)21-7-5-19(6-8-21)29-25-30-23-22(10-12-27-23)24(31-25)28-20-4-2-3-18(17-20)9-11-26;1-31(2)14-15-32-20-8-6-18(7-9-20)28-24-29-22-21(11-13-26-22)23(30-24)27-19-5-3-4-17(16-19)10-12-25/h3-7,9,11,16-17H,2,8,12-15H2,1H3,(H3,29,30,31,32,33);3-9,11,13,18H,1-2,10,14-17H2,(H3,28,29,30,31,32);1-5,7,11,14-15H,6,8-9,12-13H2,(H3,30,31,32,33,34);2-8,10,12,17H,9,13-16H2,1H3,(H3,27,28,29,30,31);3-9,11,13,16H,10,14-15H2,1-2H3,(H3,26,27,28,29,30).

What are the key properties of 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile?

2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 2331.72 g/mol, XLogP of 23.71, 38 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[4-(4,4-difluoropiperidin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-[2-(dimethylamino)ethoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile;2-[3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 161383490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).