3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine

C21H18FN5O2 — CID 59255351

IUPAC3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine
SMILESNc1ccc(-c2cc(Cc3ccc(COc4ccc(F)cc4)nc3)no2)c(N)n1
InChIInChI=1S/C21H18FN5O2/c22-14-2-5-17(6-3-14)28-12-15-4-1-13(11-25-15)9-16-10-19(29-27-16)18-7-8-20(23)26-21(18)24/h1-8,10-11H,9,12H2,(H4,23,24,26)
InChIKeyINFWTJXRDTURQI-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.60
Rot. Bonds6

About 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine

3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine (PubChem CID 59255351) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine
PubChem CID59255351
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine
SMILESNc1ccc(-c2cc(Cc3ccc(COc4ccc(F)cc4)nc3)no2)c(N)n1
InChIInChI=1S/C21H18FN5O2/c22-14-2-5-17(6-3-14)28-12-15-4-1-13(11-25-15)9-16-10-19(29-27-16)18-7-8-20(23)26-21(18)24/h1-8,10-11H,9,12H2,(H4,23,24,26)
InChIKeyINFWTJXRDTURQI-UHFFFAOYSA-N
XLogP3.60
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The IUPAC name of 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine (CID 59255351) is 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine.
What is the SMILES notation for 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The canonical SMILES for 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine is Nc1ccc(-c2cc(Cc3ccc(COc4ccc(F)cc4)nc3)no2)c(N)n1.
What is the InChIKey of 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The InChIKey is INFWTJXRDTURQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-14-2-5-17(6-3-14)28-12-15-4-1-13(11-25-15)9-16-10-19(29-27-16)18-7-8-20(23)26-21(18)24/h1-8,10-11H,9,12H2,(H4,23,24,26).
What are the key properties of 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine?
3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine has a molecular weight of 391.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(4-fluorophenoxy)methyl]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridine-2,6-diamine is sourced from PubChem (CID 59255351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).