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

C25H29F4N7 — CID 89442640

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine
SMILESC=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C25H29F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h4-6,13-16H,1,7-12H2,2-3H3,(H2,30,31,32)
InChIKeyGBOPQOSLCOHLCP-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.67
Rot. Bonds7

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

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine (PubChem CID 89442640) has the molecular formula C25H29F4N7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine
PubChem CID89442640
Molecular FormulaC25H29F4N7
Molecular Weight503.55 g/mol
Exact Mass503.24
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine
SMILESC=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C25H29F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h4-6,13-16H,1,7-12H2,2-3H3,(H2,30,31,32)
InChIKeyGBOPQOSLCOHLCP-UHFFFAOYSA-N
XLogP4.67
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.67
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-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine?
The IUPAC name of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine (CID 89442640) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine is C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1.
What is the InChIKey of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine?
The InChIKey is GBOPQOSLCOHLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h4-6,13-16H,1,7-12H2,2-3H3,(H2,30,31,32).
What are the key properties of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine has a molecular weight of 503.55 g/mol, XLogP of 4.67, 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-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethenylpyrimidin-4-amine is sourced from PubChem (CID 89442640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).