2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C27H27FN6O3 — CID 71598988

IUPAC2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)c1
InChIInChI=1S/C27H27FN6O3/c1-36-22-5-3-4-19(14-22)23-17-34(21-8-6-20(28)7-9-21)25(31-23)16-27(35)33-12-10-32(11-13-33)24-15-26(37-2)30-18-29-24/h3-9,14-15,17-18H,10-13,16H2,1-2H3
InChIKeyBTGRVVIWHLTMBB-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71598988) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71598988
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)c1
InChIInChI=1S/C27H27FN6O3/c1-36-22-5-3-4-19(14-22)23-17-34(21-8-6-20(28)7-9-21)25(31-23)16-27(35)33-12-10-32(11-13-33)24-15-26(37-2)30-18-29-24/h3-9,14-15,17-18H,10-13,16H2,1-2H3
InChIKeyBTGRVVIWHLTMBB-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71598988) is 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)c1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is BTGRVVIWHLTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-36-22-5-3-4-19(14-22)23-17-34(21-8-6-20(28)7-9-21)25(31-23)16-27(35)33-12-10-32(11-13-33)24-15-26(37-2)30-18-29-24/h3-9,14-15,17-18H,10-13,16H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-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-(3-methoxyphenyl)imidazol-2-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71598988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).