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

C25H26FN7O2 — CID 138700961

IUPAC9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C25H26FN7O2/c1-15-22-24(31-25(29-15)34-2)33(23(30-22)18-9-19(26)12-27-11-18)13-16-3-4-21(28-10-16)35-20-14-32-7-5-17(20)6-8-32/h3-4,9-12,17,20H,5-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyQKLYTCMUVDWMDV-FQEVSTJZSA-N
MW475.53 g/mol
LogP3.26
Rot. Bonds6

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

9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138700961) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138700961
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C25H26FN7O2/c1-15-22-24(31-25(29-15)34-2)33(23(30-22)18-9-19(26)12-27-11-18)13-16-3-4-21(28-10-16)35-20-14-32-7-5-17(20)6-8-32/h3-4,9-12,17,20H,5-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyQKLYTCMUVDWMDV-FQEVSTJZSA-N
XLogP3.26
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine 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
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
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023785
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-3-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023786
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-Benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10667071
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

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138700961) is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is QKLYTCMUVDWMDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-15-22-24(31-25(29-15)34-2)33(23(30-22)18-9-19(26)12-27-11-18)13-16-3-4-21(28-10-16)35-20-14-32-7-5-17(20)6-8-32/h3-4,9-12,17,20H,5-8,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 475.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138700961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).