9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine

C22H17FN6O — CID 59704872

IUPAC9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine
SMILESCc1nc2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2ccccc21
InChIInChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-6-14(23)10-19(16)28)27-21(17)29(13)18-8-9-30-20-5-3-2-4-15(18)20/h2-7,10-12,18H,8-9H2,1H3
InChIKeyVXXYTUMIIPRVHH-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.98
Rot. Bonds2

About 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine (PubChem CID 59704872) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine.

Molecular Properties

Compound Name9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine
PubChem CID59704872
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine
SMILESCc1nc2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2ccccc21
InChIInChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-6-14(23)10-19(16)28)27-21(17)29(13)18-8-9-30-20-5-3-2-4-15(18)20/h2-7,10-12,18H,8-9H2,1H3
InChIKeyVXXYTUMIIPRVHH-UHFFFAOYSA-N
XLogP3.98
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine?
The IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine (CID 59704872) is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine.
What is the SMILES notation for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine?
The canonical SMILES for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine is Cc1nc2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2ccccc21.
What is the InChIKey of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine?
The InChIKey is VXXYTUMIIPRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-6-14(23)10-19(16)28)27-21(17)29(13)18-8-9-30-20-5-3-2-4-15(18)20/h2-7,10-12,18H,8-9H2,1H3.
What are the key properties of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine?
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine has a molecular weight of 400.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylpurine is sourced from PubChem (CID 59704872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).