2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine

C24H27FN8O2 — CID 138700965

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OC4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C24H27FN8O2/c1-3-34-24-30-21(26)20-23(31-24)33(22(29-20)16-10-17(25)13-27-12-16)14-15-4-5-19(28-11-15)35-18-6-8-32(2)9-7-18/h4-5,10-13,18H,3,6-9,14H2,1-2H3,(H2,26,30,31)
InChIKeyLGGZFGKUUXUQEF-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.92
Rot. Bonds7

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine (PubChem CID 138700965) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine
PubChem CID138700965
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OC4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C24H27FN8O2/c1-3-34-24-30-21(26)20-23(31-24)33(22(29-20)16-10-17(25)13-27-12-16)14-15-4-5-19(28-11-15)35-18-6-8-32(2)9-7-18/h4-5,10-13,18H,3,6-9,14H2,1-2H3,(H2,26,30,31)
InChIKeyLGGZFGKUUXUQEF-UHFFFAOYSA-N
XLogP2.92
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine (CID 138700965) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OC4CCN(C)CC4)nc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine?
The InChIKey is LGGZFGKUUXUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-3-34-24-30-21(26)20-23(31-24)33(22(29-20)16-10-17(25)13-27-12-16)14-15-4-5-19(28-11-15)35-18-6-8-32(2)9-7-18/h4-5,10-13,18H,3,6-9,14H2,1-2H3,(H2,26,30,31).
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine has a molecular weight of 478.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 138700965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).