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

C22H25FN8O2 — CID 138700859

IUPAC9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)15-9-16(23)12-25-11-15)13-14-5-6-17(26-10-14)33-8-7-30(2)3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H2,24,28,29)
InChIKeyLDPIJSRLKJDBBC-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.39
Rot. Bonds9

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

9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700859) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700859
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)15-9-16(23)12-25-11-15)13-14-5-6-17(26-10-14)33-8-7-30(2)3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H2,24,28,29)
InChIKeyLDPIJSRLKJDBBC-UHFFFAOYSA-N
XLogP2.39
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700859) is 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OCCN(C)C)nc3)c2n1.
What is the InChIKey of 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is LDPIJSRLKJDBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)15-9-16(23)12-25-11-15)13-14-5-6-17(26-10-14)33-8-7-30(2)3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H2,24,28,29).
What are the key properties of 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 452.49 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).