tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H34FN7O4 — CID 145389900

IUPACtert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3F)c2n1
InChIInChI=1S/C32H34FN7O4/c1-18-27-29(38-30(36-18)42-5)39(28(37-27)21-10-19(14-34)15-35-16-21)17-20-6-9-24(13-26(20)33)43-25-11-22-7-8-23(12-25)40(22)31(41)44-32(2,3)4/h6,9-10,13,15-16,22-23,25H,7-8,11-12,17H2,1-5H3/t22-,23+,25?
InChIKeyQLDAHWLJKNTGFJ-HCGNOCCLSA-N
MW599.67 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 145389900) has the molecular formula C32H34FN7O4 and a molecular weight of 599.67 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID145389900
Molecular FormulaC32H34FN7O4
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Nametert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3F)c2n1
InChIInChI=1S/C32H34FN7O4/c1-18-27-29(38-30(36-18)42-5)39(28(37-27)21-10-19(14-34)15-35-16-21)17-20-6-9-24(13-26(20)33)43-25-11-22-7-8-23(12-25)40(22)31(41)44-32(2,3)4/h6,9-10,13,15-16,22-23,25H,7-8,11-12,17H2,1-5H3/t22-,23+,25?
InChIKeyQLDAHWLJKNTGFJ-HCGNOCCLSA-N
XLogP5.57
TPSA128.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
CID 166713790
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
CID 138701047
5-[9-[[4-[(8-ethyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]pyridine-3-carbonitrile
CID 166714029
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
CID 160516656
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163809067
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
CID 159694423

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 145389900) is tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3F)c2n1.
What is the InChIKey of tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QLDAHWLJKNTGFJ-HCGNOCCLSA-N. The full InChI is InChI=1S/C32H34FN7O4/c1-18-27-29(38-30(36-18)42-5)39(28(37-27)21-10-19(14-34)15-35-16-21)17-20-6-9-24(13-26(20)33)43-25-11-22-7-8-23(12-25)40(22)31(41)44-32(2,3)4/h6,9-10,13,15-16,22-23,25H,7-8,11-12,17H2,1-5H3/t22-,23+,25?.
What are the key properties of tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 145389900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).