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

C23H27F3N6O3S2 — CID 90455038

About 2-(methylamino)-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-(methylamino)-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 90455038) has the molecular formula C23H27F3N6O3S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-(methylamino)-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-(methylamino)-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: 90455038
• Molecular Formula: C23H27F3N6O3S2
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-(methylamino)-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: CNCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C23H27F3N6O3S2/c1-27-6-11-37(34,35)30-17-4-2-16(3-5-17)12-20(33)31-7-9-32(10-8-31)21-19-13-18(14-23(24,25)26)36-22(19)29-15-28-21/h2-5,13,15,27,30H,6-12,14H2,1H3
• InChIKey: FWCOPXQACFJEHZ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-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-(methylamino)-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 90455038) is 2-(methylamino)-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-(methylamino)-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-(methylamino)-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 CNCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-(methylamino)-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 FWCOPXQACFJEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S2/c1-27-6-11-37(34,35)30-17-4-2-16(3-5-17)12-20(33)31-7-9-32(10-8-31)21-19-13-18(14-23(24,25)26)36-22(19)29-15-28-21/h2-5,13,15,27,30H,6-12,14H2,1H3.

What are the key properties of 2-(methylamino)-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-(methylamino)-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 556.64 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-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 90455038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).