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

C29H30F5N7 — CID 89442484

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37)
InChIKeyXWAKIYAMWRQWDT-UHFFFAOYSA-N
MW571.60 g/mol
LogP5.83
Rot. Bonds7

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

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 89442484) has the molecular formula C29H30F5N7 and a molecular weight of 571.60 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-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID89442484
Molecular FormulaC29H30F5N7
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37)
InChIKeyXWAKIYAMWRQWDT-UHFFFAOYSA-N
XLogP5.83
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.83
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-(4-fluorophenyl)pyrimidin-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-(4-fluorophenyl)pyrimidin-4-amine (CID 89442484) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-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-(4-fluorophenyl)pyrimidin-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-(4-fluorophenyl)pyrimidin-4-amine is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)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-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is XWAKIYAMWRQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N7/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37).
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-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 571.60 g/mol, XLogP of 5.83, 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-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 89442484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).