[3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide

C21H21F4N5O3S2 — CID 90453113

About [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide

[3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 90453113) has the molecular formula C21H21F4N5O3S2 and a molecular weight of 531.56 g/mol. Its IUPAC name is [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
• PubChem CID: 90453113
• Molecular Formula: C21H21F4N5O3S2
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.10
• IUPAC Name: [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(F)c1
• InChI: InChI=1S/C21H21F4N5O3S2/c22-17-7-13(11-35(26,32)33)1-2-14(17)8-18(31)29-3-5-30(6-4-29)19-16-9-15(10-21(23,24)25)34-20(16)28-12-27-19/h1-2,7,9,12H,3-6,8,10-11H2,(H2,26,32,33)
• InChIKey: ZUWNMDWXZOZJIO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?

The IUPAC name of [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (CID 90453113) is [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(F)c1.

What is the InChIKey of [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?

The InChIKey is ZUWNMDWXZOZJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3S2/c22-17-7-13(11-35(26,32)33)1-2-14(17)8-18(31)29-3-5-30(6-4-29)19-16-9-15(10-21(23,24)25)34-20(16)28-12-27-19/h1-2,7,9,12H,3-6,8,10-11H2,(H2,26,32,33).

What are the key properties of [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?

[3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 531.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90453113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).