2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C85H87ClF3N37O9S8 — CID 160606765

About 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 160606765) has the molecular formula C85H87ClF3N37O9S8 and a molecular weight of 2119.86 g/mol. Its IUPAC name is 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 160606765
• Molecular Formula: C85H87ClF3N37O9S8
• Molecular Weight: 2119.86 g/mol
• Exact Mass: 2117.49
• IUPAC Name: 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C)c4)nc4cc(Cl)sc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CC(F)(F)F)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCC#N)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCOC)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C22H22N10O2S2.C22H25N9O3S2.C21H20F3N9O2S2.C20H20ClN9O2S2/c1-2-36(33,34)31-14-22(15-31,5-7-24)32-12-16(10-26-32)19-20-18(4-9-35-20)28-21(29-19)27-17-11-25-30(13-17)8-3-6-23;1-3-36(32,33)30-14-22(15-30,5-6-23)31-12-16(10-25-31)19-20-18(4-9-35-20)27-21(28-19)26-17-11-24-29(13-17)7-8-34-2;1-2-37(34,35)32-11-20(12-32,4-5-25)33-9-14(7-27-33)17-18-16(3-6-36-18)29-19(30-17)28-15-8-26-31(10-15)13-21(22,23)24;1-3-34(31,32)29-11-20(12-29,4-5-22)30-9-13(7-24-30)17-18-15(6-16(21)33-18)26-19(27-17)25-14-8-23-28(2)10-14/h4,9-13H,2-3,5,8,14-15H2,1H3,(H,27,28,29);4,9-13H,3,5,7-8,14-15H2,1-2H3,(H,26,27,28);3,6-10H,2,4,11-13H2,1H3,(H,28,29,30);6-10H,3-4,11-12H2,1-2H3,(H,25,26,27)
• InChIKey: REYXAHCXFVOLRZ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 571.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.86
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 160606765) is 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C)c4)nc4cc(Cl)sc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CC(F)(F)F)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCC#N)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCOC)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is REYXAHCXFVOLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O2S2.C22H25N9O3S2.C21H20F3N9O2S2.C20H20ClN9O2S2/c1-2-36(33,34)31-14-22(15-31,5-7-24)32-12-16(10-26-32)19-20-18(4-9-35-20)28-21(29-19)27-17-11-25-30(13-17)8-3-6-23;1-3-36(32,33)30-14-22(15-30,5-6-23)31-12-16(10-25-31)19-20-18(4-9-35-20)27-21(28-19)26-17-11-24-29(13-17)7-8-34-2;1-2-37(34,35)32-11-20(12-32,4-5-25)33-9-14(7-27-33)17-18-16(3-6-36-18)29-19(30-17)28-15-8-26-31(10-15)13-21(22,23)24;1-3-34(31,32)29-11-20(12-29,4-5-22)30-9-13(7-24-30)17-18-15(6-16(21)33-18)26-19(27-17)25-14-8-23-28(2)10-14/h4,9-13H,2-3,5,8,14-15H2,1H3,(H,27,28,29);4,9-13H,3,5,7-8,14-15H2,1-2H3,(H,26,27,28);3,6-10H,2,4,11-13H2,1H3,(H,28,29,30);6-10H,3-4,11-12H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 2119.86 g/mol, XLogP of 11.39, 34 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-chloro-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 160606765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).