2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine

C13H13FN6O — CID 138700825

IUPAC2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine
SMILESCCOc1nc(N)c2ncn(Cc3ccc(F)nc3)c2n1
InChIInChI=1S/C13H13FN6O/c1-2-21-13-18-11(15)10-12(19-13)20(7-17-10)6-8-3-4-9(14)16-5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyWPLPKPXQLNCLLN-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.39
Rot. Bonds4

About 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine

2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine (PubChem CID 138700825) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine
PubChem CID138700825
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine
SMILESCCOc1nc(N)c2ncn(Cc3ccc(F)nc3)c2n1
InChIInChI=1S/C13H13FN6O/c1-2-21-13-18-11(15)10-12(19-13)20(7-17-10)6-8-3-4-9(14)16-5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyWPLPKPXQLNCLLN-UHFFFAOYSA-N
XLogP1.39
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine (CID 138700825) is 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine is CCOc1nc(N)c2ncn(Cc3ccc(F)nc3)c2n1.
What is the InChIKey of 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine?
The InChIKey is WPLPKPXQLNCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-2-21-13-18-11(15)10-12(19-13)20(7-17-10)6-8-3-4-9(14)16-5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19).
What are the key properties of 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine?
2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine has a molecular weight of 288.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine is sourced from PubChem (CID 138700825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).