2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C20H18ClF2N7O2 — CID 24830701

IUPAC2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CC(F)(F)C3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H18ClF2N7O2/c21-11-1-2-13-14(7-11)29(10-24-13)18-26-16(28-8-20(22,23)9-28)15-17(27-18)30(19(31)25-15)12-3-5-32-6-4-12/h1-2,7,10,12H,3-6,8-9H2,(H,25,31)
InChIKeyHMJIDQAHBRTOFU-UHFFFAOYSA-N
MW461.86 g/mol
LogP2.92
Rot. Bonds3

About 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24830701) has the molecular formula C20H18ClF2N7O2 and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24830701
Molecular FormulaC20H18ClF2N7O2
Molecular Weight461.86 g/mol
Exact Mass461.12
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CC(F)(F)C3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H18ClF2N7O2/c21-11-1-2-13-14(7-11)29(10-24-13)18-26-16(28-8-20(22,23)9-28)15-17(27-18)30(19(31)25-15)12-3-5-32-6-4-12/h1-2,7,10,12H,3-6,8-9H2,(H,25,31)
InChIKeyHMJIDQAHBRTOFU-UHFFFAOYSA-N
XLogP2.92
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 24830701) is 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(N3CC(F)(F)C3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is HMJIDQAHBRTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N7O2/c21-11-1-2-13-14(7-11)29(10-24-13)18-26-16(28-8-20(22,23)9-28)15-17(27-18)30(19(31)25-15)12-3-5-32-6-4-12/h1-2,7,10,12H,3-6,8-9H2,(H,25,31).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 461.86 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).