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

C27H33F4N7O — CID 71516690

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

6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-4-amine (PubChem CID 71516690) has the molecular formula C27H33F4N7O and a molecular weight of 547.60 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-propan-2-yloxypyrimidin-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-propan-2-yloxypyrimidin-4-amine
• PubChem CID: 71516690
• Molecular Formula: C27H33F4N7O
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.27
• IUPAC Name: 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-4-amine
• SMILES: CC(C)Oc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1
• InChI: InChI=1S/C27H33F4N7O/c1-17(2)39-23-24(32)33-16-34-26(23)37-10-6-18(7-11-37)25-35-22(15-38(25)13-12-36-8-3-9-36)19-4-5-21(28)20(14-19)27(29,30)31/h4-5,14-18H,3,6-13H2,1-2H3,(H2,32,33,34)
• InChIKey: XYZFWUNBADWKLH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-propan-2-yloxypyrimidin-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-propan-2-yloxypyrimidin-4-amine (CID 71516690) is 6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-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-propan-2-yloxypyrimidin-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-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1.

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-propan-2-yloxypyrimidin-4-amine?

The InChIKey is XYZFWUNBADWKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N7O/c1-17(2)39-23-24(32)33-16-34-26(23)37-10-6-18(7-11-37)25-35-22(15-38(25)13-12-36-8-3-9-36)19-4-5-21(28)20(14-19)27(29,30)31/h4-5,14-18H,3,6-13H2,1-2H3,(H2,32,33,34).

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-propan-2-yloxypyrimidin-4-amine?

6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-4-amine has a molecular weight of 547.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 71516690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).