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

C24H22F5N5O3S2 — CID 121338678

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

N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide (PubChem CID 121338678) has the molecular formula C24H22F5N5O3S2 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide
• PubChem CID: 121338678
• Molecular Formula: C24H22F5N5O3S2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.11
• IUPAC Name: N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide
• SMILES: C#CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H22F5N5O3S2/c1-3-8-34(39(2,36)37)17-6-4-16(5-7-17)24(28,29)22(35)33-11-9-32(10-12-33)20-19-13-18(14-23(25,26)27)38-21(19)31-15-30-20/h1,4-7,13,15H,8-12,14H2,2H3
• InChIKey: ZCQXKKJSWZSCKC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide (CID 121338678) is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide.

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

The canonical SMILES for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide is C#CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.

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

The InChIKey is ZCQXKKJSWZSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O3S2/c1-3-8-34(39(2,36)37)17-6-4-16(5-7-17)24(28,29)22(35)33-11-9-32(10-12-33)20-19-13-18(14-23(25,26)27)38-21(19)31-15-30-20/h1,4-7,13,15H,8-12,14H2,2H3.

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

N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide has a molecular weight of 587.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 121338678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).