[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate

C26H32FN6O6P — CID 162461374

About [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate

[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate (PubChem CID 162461374) has the molecular formula C26H32FN6O6P and a molecular weight of 574.55 g/mol. Its IUPAC name is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate
• PubChem CID: 162461374
• Molecular Formula: C26H32FN6O6P
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.21
• IUPAC Name: [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate
• SMILES: CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C26H32FN6O6P/c1-14(34)16-8-17(19(27)9-20(16)28)22-21-23(37-32-24(21)29)18(11-30-22)15-10-31-33(12-15)13-36-40(35,38-25(2,3)4)39-26(5,6)7/h8-12H,13,28H2,1-7H3,(H2,29,32)
• InChIKey: GETYLDBUZFVPTI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 170.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate?

The IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate (CID 162461374) is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate.

What is the SMILES notation for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate?

The canonical SMILES for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate is CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N.

What is the InChIKey of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate?

The InChIKey is GETYLDBUZFVPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN6O6P/c1-14(34)16-8-17(19(27)9-20(16)28)22-21-23(37-32-24(21)29)18(11-30-22)15-10-31-33(12-15)13-36-40(35,38-25(2,3)4)39-26(5,6)7/h8-12H,13,28H2,1-7H3,(H2,29,32).

What are the key properties of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate?

[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate has a molecular weight of 574.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 162461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).