2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C89H89FN32O7S6 — CID 158309793

About 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 158309793) has the molecular formula C89H89FN32O7S6 and a molecular weight of 1930.31 g/mol. Its IUPAC name is 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 158309793
• Molecular Formula: C89H89FN32O7S6
• Molecular Weight: 1930.31 g/mol
• Exact Mass: 1928.59
• IUPAC Name: 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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(-c3cc(Nc4ccccc4)nc4ccnn34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(C)C5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCN5CCOCC5)c4)nc4ccsc34)cn2)C1.N#Cc1ccc(-c2nc(Nc3ccccc3)nc3ccsc23)cc1F
• InChI: InChI=1S/C25H30N10O3S2.C23H26N10O2S2.C22H22N8O2S.C19H11FN4S/c1-2-40(36,37)34-17-25(18-34,4-5-26)35-15-19(13-28-35)22-23-21(3-12-39-23)30-24(31-22)29-20-14-27-33(16-20)7-6-32-8-10-38-11-9-32;1-3-37(34,35)31-14-23(15-31,5-6-24)33-10-16(8-26-33)20-21-19(4-7-36-21)28-22(29-20)27-17-9-25-32(11-17)18-12-30(2)13-18;1-2-33(31,32)28-15-22(16-28,9-10-23)29-14-17(13-25-29)19-12-20(26-18-6-4-3-5-7-18)27-21-8-11-24-30(19)21;20-15-10-12(6-7-13(15)11-21)17-18-16(8-9-25-18)23-19(24-17)22-14-4-2-1-3-5-14/h3,12-16H,2,4,6-11,17-18H2,1H3,(H,29,30,31);4,7-11,18H,3,5,12-15H2,1-2H3,(H,27,28,29);3-8,11-14H,2,9,15-16H2,1H3,(H,26,27);1-10H,(H,22,23,24)
• InChIKey: GNNQLAHCDXWHRX-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 467.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.31
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 158309793) is 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)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(-c3cc(Nc4ccccc4)nc4ccnn34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(C)C5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCN5CCOCC5)c4)nc4ccsc34)cn2)C1.N#Cc1ccc(-c2nc(Nc3ccccc3)nc3ccsc23)cc1F.

What is the InChIKey of 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is GNNQLAHCDXWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O3S2.C23H26N10O2S2.C22H22N8O2S.C19H11FN4S/c1-2-40(36,37)34-17-25(18-34,4-5-26)35-15-19(13-28-35)22-23-21(3-12-39-23)30-24(31-22)29-20-14-27-33(16-20)7-6-32-8-10-38-11-9-32;1-3-37(34,35)31-14-23(15-31,5-6-24)33-10-16(8-26-33)20-21-19(4-7-36-21)28-22(29-20)27-17-9-25-32(11-17)18-12-30(2)13-18;1-2-33(31,32)28-15-22(16-28,9-10-23)29-14-17(13-25-29)19-12-20(26-18-6-4-3-5-7-18)27-21-8-11-24-30(19)21;20-15-10-12(6-7-13(15)11-21)17-18-16(8-9-25-18)23-19(24-17)22-14-4-2-1-3-5-14/h3,12-16H,2,4,6-11,17-18H2,1H3,(H,29,30,31);4,7-11,18H,3,5,12-15H2,1-2H3,(H,27,28,29);3-8,11-14H,2,9,15-16H2,1H3,(H,26,27);1-10H,(H,22,23,24).

What are the key properties of 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1930.31 g/mol, XLogP of 12.08, 28 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-anilinopyrazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)-2-fluorobenzonitrile;2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-3-yl)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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158309793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).