2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine

C22H17FN6O — CID 59704878

IUPAC2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine
SMILESCc1nc2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-2-3-8-19(16)28)27-21(17)29(13)18-9-10-30-20-14(18)5-4-6-15(20)23/h2-8,11-12,18H,9-10H2,1H3/t18-/m1/s1
InChIKeyFGCRVZVYENNOAP-GOSISDBHSA-N
MW400.42 g/mol
LogP3.98
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine

2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine (PubChem CID 59704878) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine
PubChem CID59704878
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine
SMILESCc1nc2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-2-3-8-19(16)28)27-21(17)29(13)18-9-10-30-20-14(18)5-4-6-15(20)23/h2-8,11-12,18H,9-10H2,1H3/t18-/m1/s1
InChIKeyFGCRVZVYENNOAP-GOSISDBHSA-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

Analyze 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine?
The IUPAC name of 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine (CID 59704878) is 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine is Cc1nc2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine?
The InChIKey is FGCRVZVYENNOAP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-13-26-17-11-24-22(28-12-25-16-7-2-3-8-19(16)28)27-21(17)29(13)18-9-10-30-20-14(18)5-4-6-15(20)23/h2-8,11-12,18H,9-10H2,1H3/t18-/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine?
2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-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 2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylpurine is sourced from PubChem (CID 59704878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).