[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C21H20FN4O6P — CID 138721174

IUPAC[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C21H20FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,21H,9,13,23H2,(H2,27,28,29)
InChIKeyCZUZZJFVBDBSKR-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.16
Rot. Bonds8

About [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 138721174) has the molecular formula C21H20FN4O6P and a molecular weight of 474.39 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID138721174
Molecular FormulaC21H20FN4O6P
Molecular Weight474.39 g/mol
Exact Mass474.11
IUPAC Name[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C21H20FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,21H,9,13,23H2,(H2,27,28,29)
InChIKeyCZUZZJFVBDBSKR-UHFFFAOYSA-N
XLogP3.16
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170221346
[2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170220713
[2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375629
[2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170220972
[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375647
[2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375552
[2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138720905
[2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170221027
[2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate
CID 170221217
[7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate
CID 155736623
4-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119870371
[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155375643

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 138721174) is [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)=CC=CN1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is CZUZZJFVBDBSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,21H,9,13,23H2,(H2,27,28,29).
What are the key properties of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 474.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138721174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).