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

C37H35F2N6O6P — CID 139554761

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

dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate (PubChem CID 139554761) has the molecular formula C37H35F2N6O6P and a molecular weight of 728.69 g/mol. Its IUPAC name is dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate
• PubChem CID: 139554761
• Molecular Formula: C37H35F2N6O6P
• Molecular Weight: 728.69 g/mol
• Exact Mass: 728.23
• IUPAC Name: dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate
• SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
• InChI: InChI=1S/C37H35F2N6O6P/c38-30-14-8-7-13-29(30)23-45-34(32-15-18-48-44-32)21-33(43-45)36-40-22-31(39)35(42-36)41-26-37(16-19-47-20-17-37)51-52(46,49-24-27-9-3-1-4-10-27)50-25-28-11-5-2-6-12-28/h1-15,18,21-22H,16-17,19-20,23-26H2,(H,40,41,42)
• InChIKey: QPRZTHPURXRUOZ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 135.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?

The IUPAC name of dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate (CID 139554761) is dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate.

What is the SMILES notation for dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?

The canonical SMILES for dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.

What is the InChIKey of dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?

The InChIKey is QPRZTHPURXRUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N6O6P/c38-30-14-8-7-13-29(30)23-45-34(32-15-18-48-44-32)21-33(43-45)36-40-22-31(39)35(42-36)41-26-37(16-19-47-20-17-37)51-52(46,49-24-27-9-3-1-4-10-27)50-25-28-11-5-2-6-12-28/h1-15,18,21-22H,16-17,19-20,23-26H2,(H,40,41,42).

What are the key properties of dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?

dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate has a molecular weight of 728.69 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate is sourced from PubChem (CID 139554761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).