9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

C25H27FN8O2 — CID 138700963

IUPAC9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m0/s1
InChIKeyYWOSGUQYWKGYIA-IBGZPJMESA-N
MW490.54 g/mol
LogP2.92
Rot. Bonds7

About 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700963) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700963
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m0/s1
InChIKeyYWOSGUQYWKGYIA-IBGZPJMESA-N
XLogP2.92
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

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-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-[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
Tyk2-IN-14
CID 138560421
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10715484
trans-1-(3-(Benzyloxy)phenyl)-3-(4-(morpholinomethyl)cyclohexyl)imidazo[1,5-a]pyrazin-8-amine
CID 11504226
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071149

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700963) is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1.
What is the InChIKey of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is YWOSGUQYWKGYIA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m0/s1.
What are the key properties of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 490.54 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 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).