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

C21H12ClF2N5O — CID 11704519

IUPAC3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn(Cc4cc(-c5ccc(Cl)cc5)no4)cnc-3n2)c1F
InChIInChI=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
InChIKeyLXZADEDJJICMEM-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.08
Rot. Bonds4

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 Name3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole
PubChem CID11704519
Molecular FormulaC21H12ClF2N5O
Molecular Weight423.81 g/mol
Exact Mass423.07
IUPAC Name3-(4-chlorophenyl)-5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn(Cc4cc(-c5ccc(Cl)cc5)no4)cnc-3n2)c1F
InChIInChI=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
InChIKeyLXZADEDJJICMEM-UHFFFAOYSA-N
XLogP5.08
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).