2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine

C23H20N6O — CID 59705009

IUPAC2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
SMILESc1ccc(-c2nc3cnc(-n4cnc5ccccc54)nc3n2C2CCOCC2)cc1
InChIInChI=1S/C23H20N6O/c1-2-6-16(7-3-1)21-26-19-14-24-23(28-15-25-18-8-4-5-9-20(18)28)27-22(19)29(21)17-10-12-30-13-11-17/h1-9,14-15,17H,10-13H2
InChIKeyZQCOCLGOADCGNM-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.18
Rot. Bonds3

About 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine

2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine (PubChem CID 59705009) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
PubChem CID59705009
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
SMILESc1ccc(-c2nc3cnc(-n4cnc5ccccc54)nc3n2C2CCOCC2)cc1
InChIInChI=1S/C23H20N6O/c1-2-6-16(7-3-1)21-26-19-14-24-23(28-15-25-18-8-4-5-9-20(18)28)27-22(19)29(21)17-10-12-30-13-11-17/h1-9,14-15,17H,10-13H2
InChIKeyZQCOCLGOADCGNM-UHFFFAOYSA-N
XLogP4.18
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine (CID 59705009) is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine is c1ccc(-c2nc3cnc(-n4cnc5ccccc54)nc3n2C2CCOCC2)cc1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine?
The InChIKey is ZQCOCLGOADCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-2-6-16(7-3-1)21-26-19-14-24-23(28-15-25-18-8-4-5-9-20(18)28)27-22(19)29(21)17-10-12-30-13-11-17/h1-9,14-15,17H,10-13H2.
What are the key properties of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine?
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine has a molecular weight of 396.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine is sourced from PubChem (CID 59705009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).