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

C27H33F4N7 — CID 89450321

IUPAC5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1
InChIInChI=1S/C27H33F4N7/c1-2-20-24(32)33-17-34-26(20)37-11-7-18(8-12-37)25-35-23(16-38(25)14-13-36-9-3-4-10-36)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,2-4,7-14H2,1H3,(H2,32,33,34)
InChIKeyWIHRPNRYTMAFLK-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.12
Rot. Bonds7

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

5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450321) has the molecular formula C27H33F4N7 and a molecular weight of 531.60 g/mol. Its IUPAC name is 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450321
Molecular FormulaC27H33F4N7
Molecular Weight531.60 g/mol
Exact Mass531.27
IUPAC Name5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1
InChIInChI=1S/C27H33F4N7/c1-2-20-24(32)33-17-34-26(20)37-11-7-18(8-12-37)25-35-23(16-38(25)14-13-36-9-3-4-10-36)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,2-4,7-14H2,1H3,(H2,32,33,34)
InChIKeyWIHRPNRYTMAFLK-UHFFFAOYSA-N
XLogP5.12
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450321) is 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCC2)CC1.
What is the InChIKey of 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is WIHRPNRYTMAFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N7/c1-2-20-24(32)33-17-34-26(20)37-11-7-18(8-12-37)25-35-23(16-38(25)14-13-36-9-3-4-10-36)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,2-4,7-14H2,1H3,(H2,32,33,34).
What are the key properties of 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 531.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89450321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).