2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one

C20H15FN6O — CID 59846486

IUPAC2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
SMILESCC(c1cccc(F)c1)n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21
InChIInChI=1S/C20H15FN6O/c1-12(13-5-4-6-14(21)9-13)27-18-16(24-20(27)28)10-22-19(25-18)26-11-23-15-7-2-3-8-17(15)26/h2-12H,1H3,(H,24,28)
InChIKeyMATNPTVZFFMNLB-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.21
Rot. Bonds3

About 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one

2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one (PubChem CID 59846486) has the molecular formula C20H15FN6O and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
PubChem CID59846486
Molecular FormulaC20H15FN6O
Molecular Weight374.38 g/mol
Exact Mass374.13
IUPAC Name2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
SMILESCC(c1cccc(F)c1)n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21
InChIInChI=1S/C20H15FN6O/c1-12(13-5-4-6-14(21)9-13)27-18-16(24-20(27)28)10-22-19(25-18)26-11-23-15-7-2-3-8-17(15)26/h2-12H,1H3,(H,24,28)
InChIKeyMATNPTVZFFMNLB-UHFFFAOYSA-N
XLogP3.21
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one (CID 59846486) is 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one is CC(c1cccc(F)c1)n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one?
The InChIKey is MATNPTVZFFMNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O/c1-12(13-5-4-6-14(21)9-13)27-18-16(24-20(27)28)10-22-19(25-18)26-11-23-15-7-2-3-8-17(15)26/h2-12H,1H3,(H,24,28).
What are the key properties of 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one has a molecular weight of 374.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one is sourced from PubChem (CID 59846486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).