9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one

C19H11F3N6O — CID 46880197

IUPAC9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1c(F)cccc1F
InChIInChI=1S/C19H11F3N6O/c20-10-4-5-14-16(6-10)28(9-24-14)18-23-7-15-17(26-18)27(19(29)25-15)8-11-12(21)2-1-3-13(11)22/h1-7,9H,8H2,(H,25,29)
InChIKeyPLBIOPHLHUUMDK-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.92
Rot. Bonds3

About 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one

9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 46880197) has the molecular formula C19H11F3N6O and a molecular weight of 396.33 g/mol. Its IUPAC name is 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one
PubChem CID46880197
Molecular FormulaC19H11F3N6O
Molecular Weight396.33 g/mol
Exact Mass396.09
IUPAC Name9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1c(F)cccc1F
InChIInChI=1S/C19H11F3N6O/c20-10-4-5-14-16(6-10)28(9-24-14)18-23-7-15-17(26-18)27(19(29)25-15)8-11-12(21)2-1-3-13(11)22/h1-7,9H,8H2,(H,25,29)
InChIKeyPLBIOPHLHUUMDK-UHFFFAOYSA-N
XLogP2.92
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one (CID 46880197) is 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1c(F)cccc1F.
What is the InChIKey of 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is PLBIOPHLHUUMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6O/c20-10-4-5-14-16(6-10)28(9-24-14)18-23-7-15-17(26-18)27(19(29)25-15)8-11-12(21)2-1-3-13(11)22/h1-7,9H,8H2,(H,25,29).
What are the key properties of 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one?
9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 396.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 46880197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).