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

IUPAC6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1C1CCC1
InChIInChI=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)
InChIKeyMLBJOEYRBVEINR-UHFFFAOYSA-N
MW543.61 g/mol
LogP5.44
Rot. Bonds7

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 Name6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
PubChem CID164628705
Molecular FormulaC28H33F4N7
Molecular Weight543.61 g/mol
Exact Mass543.27
IUPAC Name6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1C1CCC1
InChIInChI=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)
InChIKeyMLBJOEYRBVEINR-UHFFFAOYSA-N
XLogP5.44
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).