2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

C38H28F2N14O2 — CID 158048221

IUPAC2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILESCC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4cc(F)ccc43)nc21.CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4ccc(F)cc43)nc21
InChIInChI=1S/2C19H14FN7O/c1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-7-13(20)4-5-16(14)26;1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-5-4-13(20)7-16(14)26/h2*2-11H,1H3,(H,24,28)
InChIKeyFJEAXHODBFAANE-UHFFFAOYSA-N
MW750.73 g/mol
LogP5.20
Rot. Bonds6

About 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (PubChem CID 158048221) has the molecular formula C38H28F2N14O2 and a molecular weight of 750.73 g/mol. Its IUPAC name is 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
PubChem CID158048221
Molecular FormulaC38H28F2N14O2
Molecular Weight750.73 g/mol
Exact Mass750.25
IUPAC Name2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILESCC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4cc(F)ccc43)nc21.CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4ccc(F)cc43)nc21
InChIInChI=1S/2C19H14FN7O/c1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-7-13(20)4-5-16(14)26;1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-5-4-13(20)7-16(14)26/h2*2-11H,1H3,(H,24,28)
InChIKeyFJEAXHODBFAANE-UHFFFAOYSA-N
XLogP5.20
TPSA188.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.73
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (CID 158048221) is 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.
What is the SMILES notation for 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The canonical SMILES for 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4cc(F)ccc43)nc21.CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4ccc(F)cc43)nc21.
What is the InChIKey of 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The InChIKey is FJEAXHODBFAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14FN7O/c1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-7-13(20)4-5-16(14)26;1-11(12-3-2-6-21-8-12)27-17-15(24-19(27)28)9-22-18(25-17)26-10-23-14-5-4-13(20)7-16(14)26/h2*2-11H,1H3,(H,24,28).
What are the key properties of 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one has a molecular weight of 750.73 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is sourced from PubChem (CID 158048221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).