[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] dihydrogen phosphate

C23H23F2N6O6P — CID 139531438

About [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] dihydrogen phosphate

[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] dihydrogen phosphate (PubChem CID 139531438) has the molecular formula C23H23F2N6O6P and a molecular weight of 548.44 g/mol. Its IUPAC name is [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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [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] dihydrogen phosphate
• PubChem CID: 139531438
• Molecular Formula: C23H23F2N6O6P
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.14
• IUPAC Name: [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] dihydrogen phosphate
• SMILES: O=P(O)(O)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
• InChI: InChI=1S/C23H23F2N6O6P/c24-16-4-2-1-3-15(16)13-31-20(18-5-8-36-30-18)11-19(29-31)22-26-12-17(25)21(28-22)27-14-23(37-38(32,33)34)6-9-35-10-7-23/h1-5,8,11-12H,6-7,9-10,13-14H2,(H,26,27,28)(H2,32,33,34)
• InChIKey: GULVMEKZWAXXNC-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 157.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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] dihydrogen phosphate?

The IUPAC name of [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] dihydrogen phosphate (CID 139531438) is [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] dihydrogen phosphate.

What is the SMILES notation for [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] dihydrogen phosphate?

The canonical SMILES for [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] dihydrogen phosphate is O=P(O)(O)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.

What is the InChIKey of [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] dihydrogen phosphate?

The InChIKey is GULVMEKZWAXXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N6O6P/c24-16-4-2-1-3-15(16)13-31-20(18-5-8-36-30-18)11-19(29-31)22-26-12-17(25)21(28-22)27-14-23(37-38(32,33)34)6-9-35-10-7-23/h1-5,8,11-12H,6-7,9-10,13-14H2,(H,26,27,28)(H2,32,33,34).

What are the key properties of [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] dihydrogen phosphate?

[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] dihydrogen phosphate has a molecular weight of 548.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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] dihydrogen phosphate is sourced from PubChem (CID 139531438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).