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

C28H30F4N8 — CID 89442705

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccncc2)CC1
InChIInChI=1S/C28H30F4N8/c1-38(2)13-14-40-16-23(20-3-4-22(29)21(15-20)28(30,31)32)37-26(40)19-7-11-39(12-8-19)27-24(25(33)35-17-36-27)18-5-9-34-10-6-18/h3-6,9-10,15-17,19H,7-8,11-14H2,1-2H3,(H2,33,35,36)
InChIKeyYFRKDKXIBIGAAM-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.09
Rot. Bonds7

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

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine (PubChem CID 89442705) has the molecular formula C28H30F4N8 and a molecular weight of 554.60 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-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine
PubChem CID89442705
Molecular FormulaC28H30F4N8
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccncc2)CC1
InChIInChI=1S/C28H30F4N8/c1-38(2)13-14-40-16-23(20-3-4-22(29)21(15-20)28(30,31)32)37-26(40)19-7-11-39(12-8-19)27-24(25(33)35-17-36-27)18-5-9-34-10-6-18/h3-6,9-10,15-17,19H,7-8,11-14H2,1-2H3,(H2,33,35,36)
InChIKeyYFRKDKXIBIGAAM-UHFFFAOYSA-N
XLogP5.09
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.09
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-pyridin-4-ylpyrimidin-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-pyridin-4-ylpyrimidin-4-amine (CID 89442705) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-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-pyridin-4-ylpyrimidin-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-pyridin-4-ylpyrimidin-4-amine is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccncc2)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-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is YFRKDKXIBIGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8/c1-38(2)13-14-40-16-23(20-3-4-22(29)21(15-20)28(30,31)32)37-26(40)19-7-11-39(12-8-19)27-24(25(33)35-17-36-27)18-5-9-34-10-6-18/h3-6,9-10,15-17,19H,7-8,11-14H2,1-2H3,(H2,33,35,36).
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-pyridin-4-ylpyrimidin-4-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 554.60 g/mol, XLogP of 5.09, 7 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-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 89442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).