5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one

C24H24F3N5O2S — CID 86295240

About 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one

5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 86295240) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
• PubChem CID: 86295240
• Molecular Formula: C24H24F3N5O2S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
• SMILES: O=C1CCC(c2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)N1
• InChI: InChI=1S/C24H24F3N5O2S/c25-24(26,27)13-17-12-18-22(28-14-29-23(18)35-17)32-9-7-31(8-10-32)21(34)11-15-1-3-16(4-2-15)19-5-6-20(33)30-19/h1-4,12,14,19H,5-11,13H2,(H,30,33)
• InChIKey: DVRFITVBSXWDOQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one (CID 86295240) is 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one is O=C1CCC(c2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)N1.

What is the InChIKey of 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one?

The InChIKey is DVRFITVBSXWDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c25-24(26,27)13-17-12-18-22(28-14-29-23(18)35-17)32-9-7-31(8-10-32)21(34)11-15-1-3-16(4-2-15)19-5-6-20(33)30-19/h1-4,12,14,19H,5-11,13H2,(H,30,33).

What are the key properties of 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one?

5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 503.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 86295240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).