2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate

C19H17F2N6O5P — CID 139554785

IUPAC2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C19H17F2N6O5P/c20-13-4-2-1-3-12(13)11-27-17(15-5-7-31-26-15)9-16(25-27)19-23-10-14(21)18(24-19)22-6-8-32-33(28,29)30/h1-5,7,9-10H,6,8,11H2,(H,22,23,24)(H2,28,29,30)
InChIKeyOLWCEAWNOFLOAN-UHFFFAOYSA-N
MW478.35 g/mol
LogP2.84
Rot. Bonds9

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate (PubChem CID 139554785) has the molecular formula C19H17F2N6O5P and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate
PubChem CID139554785
Molecular FormulaC19H17F2N6O5P
Molecular Weight478.35 g/mol
Exact Mass478.10
IUPAC Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C19H17F2N6O5P/c20-13-4-2-1-3-12(13)11-27-17(15-5-7-31-26-15)9-16(25-27)19-23-10-14(21)18(24-19)22-6-8-32-33(28,29)30/h1-5,7,9-10H,6,8,11H2,(H,22,23,24)(H2,28,29,30)
InChIKeyOLWCEAWNOFLOAN-UHFFFAOYSA-N
XLogP2.84
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate (CID 139554785) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate is O=P(O)(O)OCCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate?
The InChIKey is OLWCEAWNOFLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N6O5P/c20-13-4-2-1-3-12(13)11-27-17(15-5-7-31-26-15)9-16(25-27)19-23-10-14(21)18(24-19)22-6-8-32-33(28,29)30/h1-5,7,9-10H,6,8,11H2,(H,22,23,24)(H2,28,29,30).
What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate?
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate has a molecular weight of 478.35 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 139554785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).