6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine

C28H33F4N7 — CID 164628705

About 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine

6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine (PubChem CID 164628705) has the molecular formula C28H33F4N7 and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
• PubChem CID: 164628705
• Molecular Formula: C28H33F4N7
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.27
• IUPAC Name: 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
• SMILES: Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1C1CCC1
• InChI: InChI=1S/C28H33F4N7/c29-22-6-5-20(15-21(22)28(30,31)32)23-16-39(14-13-37-9-2-10-37)26(36-23)19-7-11-38(12-8-19)27-24(18-3-1-4-18)25(33)34-17-35-27/h5-6,15-19H,1-4,7-14H2,(H2,33,34,35)
• InChIKey: MLBJOEYRBVEINR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine?

The IUPAC name of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine (CID 164628705) is 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine?

The canonical SMILES for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine is Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1C1CCC1.

What is the InChIKey of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine?

The InChIKey is MLBJOEYRBVEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7/c29-22-6-5-20(15-21(22)28(30,31)32)23-16-39(14-13-37-9-2-10-37)26(36-23)19-7-11-38(12-8-19)27-24(18-3-1-4-18)25(33)34-17-35-27/h5-6,15-19H,1-4,7-14H2,(H2,33,34,35).

What are the key properties of 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine?

6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine has a molecular weight of 543.61 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine is sourced from PubChem (CID 164628705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).