[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate

C25H21FN6O5S — CID 87747605

About [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate

[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate (PubChem CID 87747605) has the molecular formula C25H21FN6O5S and a molecular weight of 536.55 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate.

Molecular Properties

• Compound Name: [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate
• PubChem CID: 87747605
• Molecular Formula: C25H21FN6O5S
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.13
• IUPAC Name: [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate
• SMILES: Cc1noc(C)c1S(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1
• InChI: InChI=1S/C25H21FN6O5S/c1-14-22(15(2)36-31-14)38(34,35)37-19-7-4-17(5-8-19)25(23(33)32(3)24(27)30-25)18-6-9-21(26)20(10-18)16-11-28-13-29-12-16/h4-13H,1-3H3,(H2,27,30)
• InChIKey: AWHGRBAYJXSZIG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 153.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate?

The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate (CID 87747605) is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate.

What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate?

The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate is Cc1noc(C)c1S(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1.

What is the InChIKey of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate?

The InChIKey is AWHGRBAYJXSZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O5S/c1-14-22(15(2)36-31-14)38(34,35)37-19-7-4-17(5-8-19)25(23(33)32(3)24(27)30-25)18-6-9-21(26)20(10-18)16-11-28-13-29-12-16/h4-13H,1-3H3,(H2,27,30).

What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate?

[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate has a molecular weight of 536.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate is sourced from PubChem (CID 87747605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).