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

C27H30FN7O2 — CID 138700968

IUPAC9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine
SMILESCCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C27H30FN7O2/c1-3-10-36-27-31-17(2)24-26(33-27)35(25(32-24)20-11-21(28)14-29-13-20)15-18-4-5-23(30-12-18)37-22-16-34-8-6-19(22)7-9-34/h4-5,11-14,19,22H,3,6-10,15-16H2,1-2H3/t22-/m1/s1
InChIKeyRZQVTEVLURSKIN-JOCHJYFZSA-N
MW503.58 g/mol
LogP4.04
Rot. Bonds8

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

9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine (PubChem CID 138700968) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine.

Molecular Properties

Compound Name9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine
PubChem CID138700968
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine
SMILESCCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C27H30FN7O2/c1-3-10-36-27-31-17(2)24-26(33-27)35(25(32-24)20-11-21(28)14-29-13-20)15-18-4-5-23(30-12-18)37-22-16-34-8-6-19(22)7-9-34/h4-5,11-14,19,22H,3,6-10,15-16H2,1-2H3/t22-/m1/s1
InChIKeyRZQVTEVLURSKIN-JOCHJYFZSA-N
XLogP4.04
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine?
The IUPAC name of 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine (CID 138700968) is 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine.
What is the SMILES notation for 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine?
The canonical SMILES for 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine is CCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)nc3)c2n1.
What is the InChIKey of 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine?
The InChIKey is RZQVTEVLURSKIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-3-10-36-27-31-17(2)24-26(33-27)35(25(32-24)20-11-21(28)14-29-13-20)15-18-4-5-23(30-12-18)37-22-16-34-8-6-19(22)7-9-34/h4-5,11-14,19,22H,3,6-10,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine?
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine has a molecular weight of 503.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-6-methyl-2-propoxypurine is sourced from PubChem (CID 138700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).