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-(cyanomethyl)methanesulfonamide

C23H22ClF3N6O3S2 — CID 86295657

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-(cyanomethyl)methanesulfonamide

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-(cyanomethyl)methanesulfonamide (PubChem CID 86295657) has the molecular formula C23H22ClF3N6O3S2 and a molecular weight of 587.05 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-(cyanomethyl)methanesulfonamide.

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-(cyanomethyl)methanesulfonamide
• PubChem CID: 86295657
• Molecular Formula: C23H22ClF3N6O3S2
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.08
• 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-(cyanomethyl)methanesulfonamide
• SMILES: CS(=O)(=O)N(CC#N)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1
• InChI: InChI=1S/C23H22ClF3N6O3S2/c1-38(35,36)33(5-4-28)16-3-2-15(19(24)11-16)10-20(34)31-6-8-32(9-7-31)21-18-12-17(13-23(25,26)27)37-22(18)30-14-29-21/h2-3,11-12,14H,5-10,13H2,1H3
• InChIKey: SYIRCFWRQURCRC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 110.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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-(cyanomethyl)methanesulfonamide?

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-(cyanomethyl)methanesulfonamide (CID 86295657) 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-(cyanomethyl)methanesulfonamide.

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-(cyanomethyl)methanesulfonamide?

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-(cyanomethyl)methanesulfonamide is CS(=O)(=O)N(CC#N)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1.

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-(cyanomethyl)methanesulfonamide?

The InChIKey is SYIRCFWRQURCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3S2/c1-38(35,36)33(5-4-28)16-3-2-15(19(24)11-16)10-20(34)31-6-8-32(9-7-31)21-18-12-17(13-23(25,26)27)37-22(18)30-14-29-21/h2-3,11-12,14H,5-10,13H2,1H3.

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-(cyanomethyl)methanesulfonamide?

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-(cyanomethyl)methanesulfonamide has a molecular weight of 587.05 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(cyanomethyl)methanesulfonamide is sourced from PubChem (CID 86295657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).