2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one

C22H17F2N7O2 — CID 46174678

IUPAC2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccc(F)nc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H17F2N7O2/c23-13-2-3-15-16(9-13)30(11-26-15)21-27-18(12-1-4-17(24)25-10-12)19-20(29-21)31(22(32)28-19)14-5-7-33-8-6-14/h1-4,9-11,14H,5-8H2,(H,28,32)
InChIKeyIROCAQJVUSDLJF-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.15
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 46174678) has the molecular formula C22H17F2N7O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID46174678
Molecular FormulaC22H17F2N7O2
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccc(F)nc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H17F2N7O2/c23-13-2-3-15-16(9-13)30(11-26-15)21-27-18(12-1-4-17(24)25-10-12)19-20(29-21)31(22(32)28-19)14-5-7-33-8-6-14/h1-4,9-11,14H,5-8H2,(H,28,32)
InChIKeyIROCAQJVUSDLJF-UHFFFAOYSA-N
XLogP3.15
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one (CID 46174678) is 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(-c3ccc(F)nc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is IROCAQJVUSDLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O2/c23-13-2-3-15-16(9-13)30(11-26-15)21-27-18(12-1-4-17(24)25-10-12)19-20(29-21)31(22(32)28-19)14-5-7-33-8-6-14/h1-4,9-11,14H,5-8H2,(H,28,32).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 449.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-6-(6-fluoro-3-pyridinyl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46174678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).