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-methylmethanesulfonamide

C22H23ClF3N5O3S2 — CID 86295450

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-methylmethanesulfonamide

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-methylmethanesulfonamide (PubChem CID 86295450) has the molecular formula C22H23ClF3N5O3S2 and a molecular weight of 562.04 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-methylmethanesulfonamide.

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-methylmethanesulfonamide
• PubChem CID: 86295450
• Molecular Formula: C22H23ClF3N5O3S2
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.09
• 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-methylmethanesulfonamide
• SMILES: CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C22H23ClF3N5O3S2/c1-29(36(2,33)34)15-4-3-14(18(23)10-15)9-19(32)30-5-7-31(8-6-30)20-17-11-16(12-22(24,25)26)35-21(17)28-13-27-20/h3-4,10-11,13H,5-9,12H2,1-2H3
• InChIKey: ZBXMNUGONOHXHV-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	3.74
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-methylmethanesulfonamide?

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-methylmethanesulfonamide (CID 86295450) 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-methylmethanesulfonamide.

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-methylmethanesulfonamide?

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-methylmethanesulfonamide is CN(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-methylmethanesulfonamide?

The InChIKey is ZBXMNUGONOHXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3S2/c1-29(36(2,33)34)15-4-3-14(18(23)10-15)9-19(32)30-5-7-31(8-6-30)20-17-11-16(12-22(24,25)26)35-21(17)28-13-27-20/h3-4,10-11,13H,5-9,12H2,1-2H3.

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-methylmethanesulfonamide?

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-methylmethanesulfonamide has a molecular weight of 562.04 g/mol, XLogP of 3.74, 6 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-methylmethanesulfonamide is sourced from PubChem (CID 86295450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).