9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

C27H29FN6O2 — CID 138676704

IUPAC9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4CC5CCC(C4)N5C)cc3F)c2n1
InChIInChI=1S/C27H29FN6O2/c1-16-24-26(32-27(30-16)35-3)34(25(31-24)17-5-4-10-29-14-17)15-18-6-9-21(13-23(18)28)36-22-11-19-7-8-20(12-22)33(19)2/h4-6,9-10,13-14,19-20,22H,7-8,11-12,15H2,1-3H3
InChIKeyILXWJDSVKDTDHG-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.40
Rot. Bonds6

About 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (PubChem CID 138676704) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.

Molecular Properties

Compound Name9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
PubChem CID138676704
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4CC5CCC(C4)N5C)cc3F)c2n1
InChIInChI=1S/C27H29FN6O2/c1-16-24-26(32-27(30-16)35-3)34(25(31-24)17-5-4-10-29-14-17)15-18-6-9-21(13-23(18)28)36-22-11-19-7-8-20(12-22)33(19)2/h4-6,9-10,13-14,19-20,22H,7-8,11-12,15H2,1-3H3
InChIKeyILXWJDSVKDTDHG-UHFFFAOYSA-N
XLogP4.40
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The IUPAC name of 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (CID 138676704) is 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.
What is the SMILES notation for 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The canonical SMILES for 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is COc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4CC5CCC(C4)N5C)cc3F)c2n1.
What is the InChIKey of 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The InChIKey is ILXWJDSVKDTDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-16-24-26(32-27(30-16)35-3)34(25(31-24)17-5-4-10-29-14-17)15-18-6-9-21(13-23(18)28)36-22-11-19-7-8-20(12-22)33(19)2/h4-6,9-10,13-14,19-20,22H,7-8,11-12,15H2,1-3H3.
What are the key properties of 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine has a molecular weight of 488.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is sourced from PubChem (CID 138676704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).