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

C24H27F3N6O4S2 — CID 86295869

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

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide (PubChem CID 86295869) has the molecular formula C24H27F3N6O4S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide
• PubChem CID: 86295869
• Molecular Formula: C24H27F3N6O4S2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.15
• IUPAC Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide
• SMILES: O=C(Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
• InChI: InChI=1S/C24H27F3N6O4S2/c25-24(26,27)15-19-14-20-22(28-16-29-23(20)38-19)32-7-5-31(6-8-32)21(34)13-17-1-3-18(4-2-17)30-39(35,36)33-9-11-37-12-10-33/h1-4,14,16,30H,5-13,15H2
• InChIKey: XBNOGDABLAPHFZ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide (CID 86295869) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide.

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

The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide is O=C(Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.

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

The InChIKey is XBNOGDABLAPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4S2/c25-24(26,27)15-19-14-20-22(28-16-29-23(20)38-19)32-7-5-31(6-8-32)21(34)13-17-1-3-18(4-2-17)30-39(35,36)33-9-11-37-12-10-33/h1-4,14,16,30H,5-13,15H2.

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

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide has a molecular weight of 584.65 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]morpholine-4-sulfonamide is sourced from PubChem (CID 86295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).