2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one

C22H18FN7O3 — CID 24831989

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one
SMILESO=c1[nH]c2c(Oc3ccncc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H18FN7O3/c23-13-1-2-16-17(11-13)29(12-25-16)21-27-19-18(20(28-21)33-15-3-7-24-8-4-15)26-22(31)30(19)14-5-9-32-10-6-14/h1-4,7-8,11-12,14H,5-6,9-10H2,(H,26,31)
InChIKeyHXPFQSZEPTYYNY-UHFFFAOYSA-N
MW447.43 g/mol
LogP3.14
Rot. Bonds4

About 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one (PubChem CID 24831989) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one
PubChem CID24831989
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one
SMILESO=c1[nH]c2c(Oc3ccncc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H18FN7O3/c23-13-1-2-16-17(11-13)29(12-25-16)21-27-19-18(20(28-21)33-15-3-7-24-8-4-15)26-22(31)30(19)14-5-9-32-10-6-14/h1-4,7-8,11-12,14H,5-6,9-10H2,(H,26,31)
InChIKeyHXPFQSZEPTYYNY-UHFFFAOYSA-N
XLogP3.14
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one (CID 24831989) is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one is O=c1[nH]c2c(Oc3ccncc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one?
The InChIKey is HXPFQSZEPTYYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3/c23-13-1-2-16-17(11-13)29(12-25-16)21-27-19-18(20(28-21)33-15-3-7-24-8-4-15)26-22(31)30(19)14-5-9-32-10-6-14/h1-4,7-8,11-12,14H,5-6,9-10H2,(H,26,31).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one has a molecular weight of 447.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yloxy-7H-purin-8-one is sourced from PubChem (CID 24831989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).