6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C20H20ClN7O2 — CID 24830854

IUPAC6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CCC3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H20ClN7O2/c21-12-2-3-14-15(10-12)27(11-22-14)19-24-17(26-6-1-7-26)16-18(25-19)28(20(29)23-16)13-4-8-30-9-5-13/h2-3,10-11,13H,1,4-9H2,(H,23,29)
InChIKeyLTKLQDGWTLKADJ-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.67
Rot. Bonds3

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

6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24830854) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24830854
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CCC3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H20ClN7O2/c21-12-2-3-14-15(10-12)27(11-22-14)19-24-17(26-6-1-7-26)16-18(25-19)28(20(29)23-16)13-4-8-30-9-5-13/h2-3,10-11,13H,1,4-9H2,(H,23,29)
InChIKeyLTKLQDGWTLKADJ-UHFFFAOYSA-N
XLogP2.67
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-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-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 24830854) is 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(N3CCC3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is LTKLQDGWTLKADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c21-12-2-3-14-15(10-12)27(11-22-14)19-24-17(26-6-1-7-26)16-18(25-19)28(20(29)23-16)13-4-8-30-9-5-13/h2-3,10-11,13H,1,4-9H2,(H,23,29).
What are the key properties of 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 425.88 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).