2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine

C21H14F2N6O — CID 91034354

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
SMILESFc1ccc2ncn(-c3ncc4ncn([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIInChI=1S/C21H14F2N6O/c22-12-4-5-15-18(8-12)29(11-25-15)21-24-9-16-20(27-21)28(10-26-16)17-6-7-30-19-13(17)2-1-3-14(19)23/h1-5,8-11,17H,6-7H2/t17-/m1/s1
InChIKeyOLQDFPYJJQOJGA-QGZVFWFLSA-N
MW404.38 g/mol
LogP3.82
Rot. Bonds2

About 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine

2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine (PubChem CID 91034354) has the molecular formula C21H14F2N6O and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
PubChem CID91034354
Molecular FormulaC21H14F2N6O
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
SMILESFc1ccc2ncn(-c3ncc4ncn([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIInChI=1S/C21H14F2N6O/c22-12-4-5-15-18(8-12)29(11-25-15)21-24-9-16-20(27-21)28(10-26-16)17-6-7-30-19-13(17)2-1-3-14(19)23/h1-5,8-11,17H,6-7H2/t17-/m1/s1
InChIKeyOLQDFPYJJQOJGA-QGZVFWFLSA-N
XLogP3.82
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine (CID 91034354) is 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine is Fc1ccc2ncn(-c3ncc4ncn([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine?
The InChIKey is OLQDFPYJJQOJGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H14F2N6O/c22-12-4-5-15-18(8-12)29(11-25-15)21-24-9-16-20(27-21)28(10-26-16)17-6-7-30-19-13(17)2-1-3-14(19)23/h1-5,8-11,17H,6-7H2/t17-/m1/s1.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine?
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine has a molecular weight of 404.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine is sourced from PubChem (CID 91034354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).