(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C32H28FN5O3 — CID 58782217

IUPAC(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H28FN5O3/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/h1-15,17,25-26,39H,16,18-20H2,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyGTROYBJQZUQNBU-CLJLJLNGSA-N
MW549.61 g/mol
LogP6.01
Rot. Bonds8

About (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 58782217) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID58782217
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H28FN5O3/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/h1-15,17,25-26,39H,16,18-20H2,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyGTROYBJQZUQNBU-CLJLJLNGSA-N
XLogP6.01
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 58782217) is (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is GTROYBJQZUQNBU-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H28FN5O3/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/h1-15,17,25-26,39H,16,18-20H2,(H,34,35,36)/t25-,26-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 549.61 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 58782217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).