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

C25H31F4N7O — CID 89450749

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine
SMILESCCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C25H31F4N7O/c1-4-37-21-22(30)31-15-32-24(21)35-9-7-16(8-10-35)23-33-20(14-36(23)12-11-34(2)3)17-5-6-19(26)18(13-17)25(27,28)29/h5-6,13-16H,4,7-12H2,1-3H3,(H2,30,31,32)
InChIKeyNOEMLPJTVJSKAG-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.42
Rot. Bonds8

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

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine (PubChem CID 89450749) has the molecular formula C25H31F4N7O and a molecular weight of 521.56 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-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine
PubChem CID89450749
Molecular FormulaC25H31F4N7O
Molecular Weight521.56 g/mol
Exact Mass521.25
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine
SMILESCCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C25H31F4N7O/c1-4-37-21-22(30)31-15-32-24(21)35-9-7-16(8-10-35)23-33-20(14-36(23)12-11-34(2)3)17-5-6-19(26)18(13-17)25(27,28)29/h5-6,13-16H,4,7-12H2,1-3H3,(H2,30,31,32)
InChIKeyNOEMLPJTVJSKAG-UHFFFAOYSA-N
XLogP4.42
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-ethoxypyrimidin-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-ethoxypyrimidin-4-amine (CID 89450749) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-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-ethoxypyrimidin-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-ethoxypyrimidin-4-amine is CCOc1c(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-ethoxypyrimidin-4-amine?
The InChIKey is NOEMLPJTVJSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N7O/c1-4-37-21-22(30)31-15-32-24(21)35-9-7-16(8-10-35)23-33-20(14-36(23)12-11-34(2)3)17-5-6-19(26)18(13-17)25(27,28)29/h5-6,13-16H,4,7-12H2,1-3H3,(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-ethoxypyrimidin-4-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine has a molecular weight of 521.56 g/mol, XLogP of 4.42, 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-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-4-amine is sourced from PubChem (CID 89450749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).