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

C22H25FN8O2 — CID 138700729

IUPAC9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)n3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)14-10-15(23)12-25-11-14)13-16-6-5-7-17(26-16)33-9-8-30(2)3/h5-7,10-12H,4,8-9,13H2,1-3H3,(H2,24,28,29)
InChIKeyKYNYDWLFVKZBBC-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.39
Rot. Bonds9

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

9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700729) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700729
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)n3)c2n1
InChIInChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)14-10-15(23)12-25-11-14)13-16-6-5-7-17(26-16)33-9-8-30(2)3/h5-7,10-12H,4,8-9,13H2,1-3H3,(H2,24,28,29)
InChIKeyKYNYDWLFVKZBBC-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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Related Compounds

CID 135335939
CID 135335939
CID 25071151
CID 25071151
CID 5329413
CID 5329413
CID 42629702
CID 42629702
CID 135335801
CID 135335801
CID 135335953
CID 135335953
CID 135336092
CID 135336092
CID 135336101
CID 135336101
CID 10479214
CID 10479214
CID 25183355
CID 25183355
CID 45487354
CID 45487354
CID 66788835
CID 66788835

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700729) is 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN(C)C)n3)c2n1.
What is the InChIKey of 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is KYNYDWLFVKZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-4-32-22-28-19(24)18-21(29-22)31(20(27-18)14-10-15(23)12-25-11-14)13-16-6-5-7-17(26-16)33-9-8-30(2)3/h5-7,10-12H,4,8-9,13H2,1-3H3,(H2,24,28,29).
What are the key properties of 9-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[6-[2-(dimethylamino)ethoxy]-2-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]-2-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).