6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C32H26FN5O3 — CID 71123133

IUPAC6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(/C=C/n2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/b18-16+
InChIKeyATXNUHOPNWYZLE-FBMGVBCBSA-N
MW547.59 g/mol
LogP6.09
Rot. Bonds7

About 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 71123133) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID71123133
Molecular FormulaC32H26FN5O3
Molecular Weight547.59 g/mol
Exact Mass547.20
IUPAC Name6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(/C=C/n2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/b18-16+
InChIKeyATXNUHOPNWYZLE-FBMGVBCBSA-N
XLogP6.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 71123133) is 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is O=C1CC(O)CC(/C=C/n2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is ATXNUHOPNWYZLE-FBMGVBCBSA-N. The full InChI is InChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/b18-16+.
What are the key properties of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 547.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71123133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).