[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C22H22FN4O5P — CID 155375647

IUPAC[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3ccc(Cc4cccnc4F)cc3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C22H22FN4O5P/c23-21-17(3-1-9-25-21)11-15-5-7-16(8-6-15)12-18-13-20(32-26-18)19-4-2-10-27(22(19)24)14-31-33(28,29)30/h1-10,13,22H,11-12,14,24H2,(H2,28,29,30)
InChIKeyKZFRFTAVMAXQPE-UHFFFAOYSA-N
MW472.41 g/mol
LogP2.95
Rot. Bonds8

About [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 155375647) has the molecular formula C22H22FN4O5P and a molecular weight of 472.41 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID155375647
Molecular FormulaC22H22FN4O5P
Molecular Weight472.41 g/mol
Exact Mass472.13
IUPAC Name[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3ccc(Cc4cccnc4F)cc3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C22H22FN4O5P/c23-21-17(3-1-9-25-21)11-15-5-7-16(8-6-15)12-18-13-20(32-26-18)19-4-2-10-27(22(19)24)14-31-33(28,29)30/h1-10,13,22H,11-12,14,24H2,(H2,28,29,30)
InChIKeyKZFRFTAVMAXQPE-UHFFFAOYSA-N
XLogP2.95
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138721174
[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-[[4-(indazol-2-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138720897
[2-amino-3-[3-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138720836
[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-[[(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
[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-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736890

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [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) is [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(Cc4cccnc4F)cc3)no2)=CC=CN1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is KZFRFTAVMAXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN4O5P/c23-21-17(3-1-9-25-21)11-15-5-7-16(8-6-15)12-18-13-20(32-26-18)19-4-2-10-27(22(19)24)14-31-33(28,29)30/h1-10,13,22H,11-12,14,24H2,(H2,28,29,30).
What are the key properties of [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 472.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155375647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).