2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C21H21F3N9O2S2+ — CID 162618505

About 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 162618505) has the molecular formula C21H21F3N9O2S2+ and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 162618505
• Molecular Formula: C21H21F3N9O2S2+
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.12
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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(Nc4c[nH][n+](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)/p+1
• InChIKey: WPRFBOMWFAZVNO-UHFFFAOYSA-O
• XLogP: 2.75
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 162618505) is 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-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(Nc4c[nH][n+](CC(F)(F)F)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is WPRFBOMWFAZVNO-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 552.59 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[[2-(2,2,2-trifluoroethyl)-1H-pyrazol-2-ium-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 162618505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).