2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

C27H27FN6O3 — CID 71598621

IUPAC2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ncc(OC)cn4)CC3)n2)cc1
InChIInChI=1S/C27H27FN6O3/c1-36-22-9-3-19(4-10-22)24-18-34(21-7-5-20(28)6-8-21)25(31-24)15-26(35)32-11-13-33(14-12-32)27-29-16-23(37-2)17-30-27/h3-10,16-18H,11-15H2,1-2H3
InChIKeyJMKFVLNUAJVJHB-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 71598621) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID71598621
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ncc(OC)cn4)CC3)n2)cc1
InChIInChI=1S/C27H27FN6O3/c1-36-22-9-3-19(4-10-22)24-18-34(21-7-5-20(28)6-8-21)25(31-24)15-26(35)32-11-13-33(14-12-32)27-29-16-23(37-2)17-30-27/h3-10,16-18H,11-15H2,1-2H3
InChIKeyJMKFVLNUAJVJHB-UHFFFAOYSA-N
XLogP3.38
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-Fluoro-6-Methoxy-3,4-Dimethyl-1-(3-Methylpyridin-4-Yl)imidazo[1,5-A]quinoxaline
CID 42630191
6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
8-Fluoro-6-methoxy-3,4-dimethyl-1-(2-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630192
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023784
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023785
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-3-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023786
US9765058, Example 2-2-10
CID 86580572
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-6-methyl-8-phenylimidazo[1,2-a]pyridine
CID 11697270

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (CID 71598621) is 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ncc(OC)cn4)CC3)n2)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is JMKFVLNUAJVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-36-22-9-3-19(4-10-22)24-18-34(21-7-5-20(28)6-8-21)25(31-24)15-26(35)32-11-13-33(14-12-32)27-29-16-23(37-2)17-30-27/h3-10,16-18H,11-15H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 502.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71598621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).