8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine

C22H17ClFN7O — CID 59705027

IUPAC8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
SMILESFc1ccc2ncn(-c3ncc4nc(-c5ccc(Cl)nc5)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C22H17ClFN7O/c23-19-4-1-13(10-25-19)20-28-17-11-26-22(29-21(17)31(20)15-5-7-32-8-6-15)30-12-27-16-3-2-14(24)9-18(16)30/h1-4,9-12,15H,5-8H2
InChIKeyWIWWVWXMUXBKTN-UHFFFAOYSA-N
MW449.88 g/mol
LogP4.37
Rot. Bonds3

About 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine

8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine (PubChem CID 59705027) has the molecular formula C22H17ClFN7O and a molecular weight of 449.88 g/mol. Its IUPAC name is 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine.

Molecular Properties

Compound Name8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
PubChem CID59705027
Molecular FormulaC22H17ClFN7O
Molecular Weight449.88 g/mol
Exact Mass449.12
IUPAC Name8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
SMILESFc1ccc2ncn(-c3ncc4nc(-c5ccc(Cl)nc5)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C22H17ClFN7O/c23-19-4-1-13(10-25-19)20-28-17-11-26-22(29-21(17)31(20)15-5-7-32-8-6-15)30-12-27-16-3-2-14(24)9-18(16)30/h1-4,9-12,15H,5-8H2
InChIKeyWIWWVWXMUXBKTN-UHFFFAOYSA-N
XLogP4.37
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The IUPAC name of 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine (CID 59705027) is 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine.
What is the SMILES notation for 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The canonical SMILES for 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine is Fc1ccc2ncn(-c3ncc4nc(-c5ccc(Cl)nc5)n(C5CCOCC5)c4n3)c2c1.
What is the InChIKey of 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The InChIKey is WIWWVWXMUXBKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O/c23-19-4-1-13(10-25-19)20-28-17-11-26-22(29-21(17)31(20)15-5-7-32-8-6-15)30-12-27-16-3-2-14(24)9-18(16)30/h1-4,9-12,15H,5-8H2.
What are the key properties of 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine has a molecular weight of 449.88 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine is sourced from PubChem (CID 59705027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).