3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol

C24H19FN6O2 — CID 22060280

IUPAC3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cccc(C4=NN(c5ccccc5)CO4)c3)n2)c1
InChIInChI=1S/C24H19FN6O2/c25-21-14-26-24(28-18-8-5-11-20(32)13-18)29-22(21)27-17-7-4-6-16(12-17)23-30-31(15-33-23)19-9-2-1-3-10-19/h1-14,32H,15H2,(H2,26,27,28,29)
InChIKeyLWVMJJIEXUZUFC-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.96
Rot. Bonds6

About 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol

3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol (PubChem CID 22060280) has the molecular formula C24H19FN6O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol
PubChem CID22060280
Molecular FormulaC24H19FN6O2
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cccc(C4=NN(c5ccccc5)CO4)c3)n2)c1
InChIInChI=1S/C24H19FN6O2/c25-21-14-26-24(28-18-8-5-11-20(32)13-18)29-22(21)27-17-7-4-6-16(12-17)23-30-31(15-33-23)19-9-2-1-3-10-19/h1-14,32H,15H2,(H2,26,27,28,29)
InChIKeyLWVMJJIEXUZUFC-UHFFFAOYSA-N
XLogP4.96
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol (CID 22060280) is 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2ncc(F)c(Nc3cccc(C4=NN(c5ccccc5)CO4)c3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol?
The InChIKey is LWVMJJIEXUZUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2/c25-21-14-26-24(28-18-8-5-11-20(32)13-18)29-22(21)27-17-7-4-6-16(12-17)23-30-31(15-33-23)19-9-2-1-3-10-19/h1-14,32H,15H2,(H2,26,27,28,29).
What are the key properties of 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol?
3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol has a molecular weight of 442.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 22060280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).