[2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C25H38F3N5O4 — CID 90112847

About [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 90112847) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 90112847
• Molecular Formula: C25H38F3N5O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.29
• IUPAC Name: [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: COCCc1cc(N2CCN(CCC3CC(NC(=O)COC(=O)C(F)(F)F)C3)CC2)nc(C(C)(C)C)n1
• InChI: InChI=1S/C25H38F3N5O4/c1-24(2,3)22-30-18(6-12-36-4)15-20(31-22)33-10-8-32(9-11-33)7-5-17-13-19(14-17)29-21(34)16-37-23(35)25(26,27)28/h15,17,19H,5-14,16H2,1-4H3,(H,29,34)
• InChIKey: SYZLFHJIGGOSCO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 90112847) is [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is COCCc1cc(N2CCN(CCC3CC(NC(=O)COC(=O)C(F)(F)F)C3)CC2)nc(C(C)(C)C)n1.

What is the InChIKey of [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is SYZLFHJIGGOSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3N5O4/c1-24(2,3)22-30-18(6-12-36-4)15-20(31-22)33-10-8-32(9-11-33)7-5-17-13-19(14-17)29-21(34)16-37-23(35)25(26,27)28/h15,17,19H,5-14,16H2,1-4H3,(H,29,34).

What are the key properties of [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 529.60 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90112847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).