1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone

C23H25F3N4OS — CID 90453282

About 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone

1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 90453282) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone
• PubChem CID: 90453282
• Molecular Formula: C23H25F3N4OS
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.17
• IUPAC Name: 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C23H25F3N4OS/c1-15(31)18-4-2-17(3-5-18)13-30-8-6-16(7-9-30)12-27-21-20-10-19(11-23(24,25)26)32-22(20)29-14-28-21/h2-5,10,14,16H,6-9,11-13H2,1H3,(H,27,28,29)
• InChIKey: LLPCAGOHWVYNDZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone?

The IUPAC name of 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone (CID 90453282) is 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone?

The InChIKey is LLPCAGOHWVYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-15(31)18-4-2-17(3-5-18)13-30-8-6-16(7-9-30)12-27-21-20-10-19(11-23(24,25)26)32-22(20)29-14-28-21/h2-5,10,14,16H,6-9,11-13H2,1H3,(H,27,28,29).

What are the key properties of 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone?

1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 90453282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).