6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C17H14ClFN6O2 — CID 59799574

IUPAC6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H14ClFN6O2/c18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24/h1-2,7-8,10H,3-6H2,(H,21,26)
InChIKeyKDNBUJTVZJYLHI-UHFFFAOYSA-N
MW388.79 g/mol
LogP2.60
Rot. Bonds2

About 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 59799574) has the molecular formula C17H14ClFN6O2 and a molecular weight of 388.79 g/mol. Its IUPAC name is 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID59799574
Molecular FormulaC17H14ClFN6O2
Molecular Weight388.79 g/mol
Exact Mass388.09
IUPAC Name6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H14ClFN6O2/c18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24/h1-2,7-8,10H,3-6H2,(H,21,26)
InChIKeyKDNBUJTVZJYLHI-UHFFFAOYSA-N
XLogP2.60
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one 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 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 59799574) is 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is KDNBUJTVZJYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O2/c18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24/h1-2,7-8,10H,3-6H2,(H,21,26).
What are the key properties of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 388.79 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 59799574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).