9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

C23H26FN7O2 — CID 138700940

IUPAC9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)c3)c2n1
InChIInChI=1S/C23H26FN7O2/c1-4-32-23-28-20(25)19-22(29-23)31(21(27-19)16-11-17(24)13-26-12-16)14-15-6-5-7-18(10-15)33-9-8-30(2)3/h5-7,10-13H,4,8-9,14H2,1-3H3,(H2,25,28,29)
InChIKeyXBFAELPNUVNHFJ-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.00
Rot. Bonds9

About 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700940) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700940
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)c3)c2n1
InChIInChI=1S/C23H26FN7O2/c1-4-32-23-28-20(25)19-22(29-23)31(21(27-19)16-11-17(24)13-26-12-16)14-15-6-5-7-18(10-15)33-9-8-30(2)3/h5-7,10-13H,4,8-9,14H2,1-3H3,(H2,25,28,29)
InChIKeyXBFAELPNUVNHFJ-UHFFFAOYSA-N
XLogP3.00
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700940) is 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)c3)c2n1.
What is the InChIKey of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is XBFAELPNUVNHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-4-32-23-28-20(25)19-22(29-23)31(21(27-19)16-11-17(24)13-26-12-16)14-15-6-5-7-18(10-15)33-9-8-30(2)3/h5-7,10-13H,4,8-9,14H2,1-3H3,(H2,25,28,29).
What are the key properties of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 451.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).