3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole

C₂₁H₁₂ClF₂N₅O — CID 11704519

About 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole (PubChem CID 11704519) has the molecular formula C₂₁H₁₂ClF₂N₅O and a molecular weight of 423.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole
• PubChem CID: 11704519
• Molecular Formula: C₂₁H₁₂ClF₂N₅O
• Molecular Weight: 423.81 g/mol
• Exact Mass: 423.07
• IUPAC Name: 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole
• SMILES: Fc1cccc(-c2nc3cn(Cc4cc(-c5ccc(Cl)cc5)no4)cnc-3n2)c1F
• InChI: InChI=1S/C21H12ClF2N5O/c22-13-6-4-12(5-7-13)17-8-14(30-28-17)9-29-10-18-21(25-11-29)27-20(26-18)15-2-1-3-16(23)19(15)24/h1-8,10-11H,9H2
• InChIKey: LXZADEDJJICMEM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole?

The IUPAC name of 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole (CID 11704519) is 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole?

The canonical SMILES for 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole is Fc1cccc(-c2nc3cn(Cc4cc(-c5ccc(Cl)cc5)no4)cnc-3n2)c1F.

What is the InChIKey of 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole?

The InChIKey is LXZADEDJJICMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O/c22-13-6-4-12(5-7-13)17-8-14(30-28-17)9-29-10-18-21(25-11-29)27-20(26-18)15-2-1-3-16(23)19(15)24/h1-8,10-11H,9H2.

What are the key properties of 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole?

3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole has a molecular weight of 423.81 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 11704519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11704519 — identifiers, structure, computed properties (public domain)

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