2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C27H27FN6O — CID 71585719

IUPAC2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc(C)c1F
InChIInChI=1S/C27H27FN6O/c1-19-15-22(16-20(2)25(19)28)23-17-34(26(31-23)21-7-4-3-5-8-21)18-24(35)32-11-13-33(14-12-32)27-29-9-6-10-30-27/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCCIJVLIWXLKNEQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71585719) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71585719
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc(C)c1F
InChIInChI=1S/C27H27FN6O/c1-19-15-22(16-20(2)25(19)28)23-17-34(26(31-23)21-7-4-3-5-8-21)18-24(35)32-11-13-33(14-12-32)27-29-9-6-10-30-27/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCCIJVLIWXLKNEQ-UHFFFAOYSA-N
XLogP4.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71585719) is 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc(C)c1F.
What is the InChIKey of 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CCIJVLIWXLKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-19-15-22(16-20(2)25(19)28)23-17-34(26(31-23)21-7-4-3-5-8-21)18-24(35)32-11-13-33(14-12-32)27-29-9-6-10-30-27/h3-10,15-17H,11-14,18H2,1-2H3.
What are the key properties of 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 470.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71585719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).