9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

C20H15ClF4N6O — CID 138701056

IUPAC9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(Cl)nc3C(F)(F)F)c2n1
InChIInChI=1S/C20H15ClF4N6O/c1-3-32-19-27-10(2)15-18(30-19)31(17(29-15)12-6-13(22)8-26-7-12)9-11-4-5-14(21)28-16(11)20(23,24)25/h4-8H,3,9H2,1-2H3
InChIKeySIFFXMWAXHWLFC-UHFFFAOYSA-N
MW466.83 g/mol
LogP4.85
Rot. Bonds5

About 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138701056) has the molecular formula C20H15ClF4N6O and a molecular weight of 466.83 g/mol. Its IUPAC name is 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138701056
Molecular FormulaC20H15ClF4N6O
Molecular Weight466.83 g/mol
Exact Mass466.09
IUPAC Name9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(Cl)nc3C(F)(F)F)c2n1
InChIInChI=1S/C20H15ClF4N6O/c1-3-32-19-27-10(2)15-18(30-19)31(17(29-15)12-6-13(22)8-26-7-12)9-11-4-5-14(21)28-16(11)20(23,24)25/h4-8H,3,9H2,1-2H3
InChIKeySIFFXMWAXHWLFC-UHFFFAOYSA-N
XLogP4.85
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138701056) is 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(Cl)nc3C(F)(F)F)c2n1.
What is the InChIKey of 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is SIFFXMWAXHWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N6O/c1-3-32-19-27-10(2)15-18(30-19)31(17(29-15)12-6-13(22)8-26-7-12)9-11-4-5-14(21)28-16(11)20(23,24)25/h4-8H,3,9H2,1-2H3.
What are the key properties of 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 466.83 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138701056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).