2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one

C22H24FN7O2 — CID 59726890

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one
SMILESO=c1n(C2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H24FN7O2/c23-14-1-2-17-18(11-14)28(13-26-17)21-25-12-19-20(27-21)30(16-5-9-32-10-6-16)22(31)29(19)15-3-7-24-8-4-15/h1-2,11-13,15-16,24H,3-10H2
InChIKeyHHCYMIBOEBJQNM-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.35
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one (PubChem CID 59726890) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one
PubChem CID59726890
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one
SMILESO=c1n(C2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H24FN7O2/c23-14-1-2-17-18(11-14)28(13-26-17)21-25-12-19-20(27-21)30(16-5-9-32-10-6-16)22(31)29(19)15-3-7-24-8-4-15/h1-2,11-13,15-16,24H,3-10H2
InChIKeyHHCYMIBOEBJQNM-UHFFFAOYSA-N
XLogP2.35
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.35
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)-7-piperidin-4-ylpurin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one (CID 59726890) is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one is O=c1n(C2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one?
The InChIKey is HHCYMIBOEBJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c23-14-1-2-17-18(11-14)28(13-26-17)21-25-12-19-20(27-21)30(16-5-9-32-10-6-16)22(31)29(19)15-3-7-24-8-4-15/h1-2,11-13,15-16,24H,3-10H2.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one has a molecular weight of 437.48 g/mol, XLogP of 2.35, 3 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)-7-piperidin-4-ylpurin-8-one is sourced from PubChem (CID 59726890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).