6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one

C22H21BrF2N8O2 — CID 67439762

IUPAC6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2ncn(Br)c2c(=O)n2c(CCc3nc(Cc4ccc(F)cc4F)no3)nnc12
InChIInChI=1S/C22H21BrF2N8O2/c1-2-3-4-9-31-20-19(32(23)12-26-20)21(34)33-17(28-29-22(31)33)7-8-18-27-16(30-35-18)10-13-5-6-14(24)11-15(13)25/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyGVOQLXAXVVUDIO-UHFFFAOYSA-N
MW547.36 g/mol
LogP3.63
Rot. Bonds9

About 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one

6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 67439762) has the molecular formula C22H21BrF2N8O2 and a molecular weight of 547.36 g/mol. Its IUPAC name is 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID67439762
Molecular FormulaC22H21BrF2N8O2
Molecular Weight547.36 g/mol
Exact Mass546.09
IUPAC Name6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2ncn(Br)c2c(=O)n2c(CCc3nc(Cc4ccc(F)cc4F)no3)nnc12
InChIInChI=1S/C22H21BrF2N8O2/c1-2-3-4-9-31-20-19(32(23)12-26-20)21(34)33-17(28-29-22(31)33)7-8-18-27-16(30-35-18)10-13-5-6-14(24)11-15(13)25/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyGVOQLXAXVVUDIO-UHFFFAOYSA-N
XLogP3.63
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one (CID 67439762) is 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2ncn(Br)c2c(=O)n2c(CCc3nc(Cc4ccc(F)cc4F)no3)nnc12.
What is the InChIKey of 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is GVOQLXAXVVUDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N8O2/c1-2-3-4-9-31-20-19(32(23)12-26-20)21(34)33-17(28-29-22(31)33)7-8-18-27-16(30-35-18)10-13-5-6-14(24)11-15(13)25/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one?
6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 547.36 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 67439762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).