9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine

C27H29FN6O — CID 138676797

IUPAC9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine
SMILESCOc1nc(C)c2nc(-c3cnccc3C)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C27H29FN6O/c1-16-6-9-29-13-21(16)25-31-24-17(2)30-27(35-3)32-26(24)34(25)14-20-5-4-19(12-23(20)28)22-15-33-10-7-18(22)8-11-33/h4-6,9,12-13,18,22H,7-8,10-11,14-15H2,1-3H3
InChIKeyGCKOSGZGKLBFCN-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.51
Rot. Bonds5

About 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine

9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine (PubChem CID 138676797) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine.

Molecular Properties

Compound Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine
PubChem CID138676797
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine
SMILESCOc1nc(C)c2nc(-c3cnccc3C)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C27H29FN6O/c1-16-6-9-29-13-21(16)25-31-24-17(2)30-27(35-3)32-26(24)34(25)14-20-5-4-19(12-23(20)28)22-15-33-10-7-18(22)8-11-33/h4-6,9,12-13,18,22H,7-8,10-11,14-15H2,1-3H3
InChIKeyGCKOSGZGKLBFCN-UHFFFAOYSA-N
XLogP4.51
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine?
The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine (CID 138676797) is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine.
What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine?
The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine is COc1nc(C)c2nc(-c3cnccc3C)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine?
The InChIKey is GCKOSGZGKLBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-16-6-9-29-13-21(16)25-31-24-17(2)30-27(35-3)32-26(24)34(25)14-20-5-4-19(12-23(20)28)22-15-33-10-7-18(22)8-11-33/h4-6,9,12-13,18,22H,7-8,10-11,14-15H2,1-3H3.
What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine?
9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine has a molecular weight of 472.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-(4-methyl-3-pyridinyl)purine is sourced from PubChem (CID 138676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).