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

C24H17FN6O2 — CID 15603300

IUPAC3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cccc(-c4nnc(-c5ccccc5)o4)c3)n2)c1
InChIInChI=1S/C24H17FN6O2/c25-20-14-26-24(28-18-10-5-11-19(32)13-18)29-21(20)27-17-9-4-8-16(12-17)23-31-30-22(33-23)15-6-2-1-3-7-15/h1-14,32H,(H2,26,27,28,29)
InChIKeyLXZVJCUWRZLSQV-UHFFFAOYSA-N
MW440.44 g/mol
LogP5.53
Rot. Bonds6

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

3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol (PubChem CID 15603300) has the molecular formula C24H17FN6O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol
PubChem CID15603300
Molecular FormulaC24H17FN6O2
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC Name3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cccc(-c4nnc(-c5ccccc5)o4)c3)n2)c1
InChIInChI=1S/C24H17FN6O2/c25-20-14-26-24(28-18-10-5-11-19(32)13-18)29-21(20)27-17-9-4-8-16(12-17)23-31-30-22(33-23)15-6-2-1-3-7-15/h1-14,32H,(H2,26,27,28,29)
InChIKeyLXZVJCUWRZLSQV-UHFFFAOYSA-N
XLogP5.53
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.53
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-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol (CID 15603300) is 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2ncc(F)c(Nc3cccc(-c4nnc(-c5ccccc5)o4)c3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol?
The InChIKey is LXZVJCUWRZLSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O2/c25-20-14-26-24(28-18-10-5-11-19(32)13-18)29-21(20)27-17-9-4-8-16(12-17)23-31-30-22(33-23)15-6-2-1-3-7-15/h1-14,32H,(H2,26,27,28,29).
What are the key properties of 3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol?
3-[[5-fluoro-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol has a molecular weight of 440.44 g/mol, XLogP of 5.53, 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-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 15603300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).