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

C23H25ClF3N5O3S2 — CID 86295449

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

N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide (PubChem CID 86295449) has the molecular formula C23H25ClF3N5O3S2 and a molecular weight of 576.07 g/mol. Its IUPAC name is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide
• PubChem CID: 86295449
• Molecular Formula: C23H25ClF3N5O3S2
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.10
• IUPAC Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide
• SMILES: CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C23H25ClF3N5O3S2/c1-3-32(37(2,34)35)16-5-4-15(19(24)11-16)10-20(33)30-6-8-31(9-7-30)21-18-12-17(13-23(25,26)27)36-22(18)29-14-28-21/h4-5,11-12,14H,3,6-10,13H2,1-2H3
• InChIKey: VFXYWPDNMYOCHF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide (CID 86295449) is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide.

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

The canonical SMILES for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide is CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.

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

The InChIKey is VFXYWPDNMYOCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3S2/c1-3-32(37(2,34)35)16-5-4-15(19(24)11-16)10-20(33)30-6-8-31(9-7-30)21-18-12-17(13-23(25,26)27)36-22(18)29-14-28-21/h4-5,11-12,14H,3,6-10,13H2,1-2H3.

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

N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide has a molecular weight of 576.07 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 86295449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).