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

C23H26BrF4N7 — CID 89442591

IUPAC5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C23H26BrF4N7/c1-33(2)9-10-35-12-18(15-3-4-17(25)16(11-15)23(26,27)28)32-21(35)14-5-7-34(8-6-14)22-19(24)20(29)30-13-31-22/h3-4,11-14H,5-10H2,1-2H3,(H2,29,30,31)
InChIKeyLKAJMVXQBAURGH-UHFFFAOYSA-N
MW556.41 g/mol
LogP4.79
Rot. Bonds6

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

5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89442591) has the molecular formula C23H26BrF4N7 and a molecular weight of 556.41 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89442591
Molecular FormulaC23H26BrF4N7
Molecular Weight556.41 g/mol
Exact Mass555.14
IUPAC Name5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C23H26BrF4N7/c1-33(2)9-10-35-12-18(15-3-4-17(25)16(11-15)23(26,27)28)32-21(35)14-5-7-34(8-6-14)22-19(24)20(29)30-13-31-22/h3-4,11-14H,5-10H2,1-2H3,(H2,29,30,31)
InChIKeyLKAJMVXQBAURGH-UHFFFAOYSA-N
XLogP4.79
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89442591) is 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1.
What is the InChIKey of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is LKAJMVXQBAURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF4N7/c1-33(2)9-10-35-12-18(15-3-4-17(25)16(11-15)23(26,27)28)32-21(35)14-5-7-34(8-6-14)22-19(24)20(29)30-13-31-22/h3-4,11-14H,5-10H2,1-2H3,(H2,29,30,31).
What are the key properties of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 556.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89442591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).