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

C22H25F3N6O3S2 — CID 86295870

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

2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (PubChem CID 86295870) has the molecular formula C22H25F3N6O3S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
• PubChem CID: 86295870
• Molecular Formula: C22H25F3N6O3S2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
• SMILES: NCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C22H25F3N6O3S2/c23-22(24,25)13-17-12-18-20(27-14-28-21(18)35-17)31-8-6-30(7-9-31)19(32)11-15-1-3-16(4-2-15)29-36(33,34)10-5-26/h1-4,12,14,29H,5-11,13,26H2
• InChIKey: IFHAYZZVJKSFBM-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (CID 86295870) is 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.

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

The canonical SMILES for 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is NCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

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

The InChIKey is IFHAYZZVJKSFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S2/c23-22(24,25)13-17-12-18-20(27-14-28-21(18)35-17)31-8-6-30(7-9-31)19(32)11-15-1-3-16(4-2-15)29-36(33,34)10-5-26/h1-4,12,14,29H,5-11,13,26H2.

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

2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide has a molecular weight of 542.61 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 86295870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).