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

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

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Related Compounds

4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
Dsr-6434
CID 25071151
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335801
4-[3-[2-(6-Bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335953
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
2-[3-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 66788835
N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648600
Alflutinib
CID 118861389
Tyk2-IN-14
CID 138560421

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).