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

C21H20F3N9O2S2 — CID 77106794

About 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-[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 77106794) has the molecular formula C21H20F3N9O2S2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 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-[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: 77106794
• Molecular Formula: C21H20F3N9O2S2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.11
• IUPAC Name: 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(CC(F)(F)F)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C21H20F3N9O2S2/c1-2-37(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/h3,6-10H,2,4,11-13H2,1H3,(H,28,29,30)
• InChIKey: WPRFBOMWFAZVNO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 134.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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-[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 77106794) is 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-[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-[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(CC(F)(F)F)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 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 WPRFBOMWFAZVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N9O2S2/c1-2-37(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/h3,6-10H,2,4,11-13H2,1H3,(H,28,29,30).

What are the key properties of 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-[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 551.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 77106794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).