5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide

C28H30FN7O3 — CID 138700860

IUPAC5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C28H30FN7O3/c1-16-24-27(34-28(32-16)38-2)36(26(33-24)18-4-6-23(25(30)37)31-12-18)14-19-3-5-21(11-22(19)29)39-15-20-13-35-9-7-17(20)8-10-35/h3-6,11-12,17,20H,7-10,13-15H2,1-2H3,(H2,30,37)/t20-/m0/s1
InChIKeyHTNMBRUICOCYPS-FQEVSTJZSA-N
MW531.59 g/mol
LogP3.21
Rot. Bonds8

About 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide

5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (PubChem CID 138700860) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
PubChem CID138700860
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C28H30FN7O3/c1-16-24-27(34-28(32-16)38-2)36(26(33-24)18-4-6-23(25(30)37)31-12-18)14-19-3-5-21(11-22(19)29)39-15-20-13-35-9-7-17(20)8-10-35/h3-6,11-12,17,20H,7-10,13-15H2,1-2H3,(H2,30,37)/t20-/m0/s1
InChIKeyHTNMBRUICOCYPS-FQEVSTJZSA-N
XLogP3.21
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (CID 138700860) is 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is COc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC[C@@H]4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The InChIKey is HTNMBRUICOCYPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-16-24-27(34-28(32-16)38-2)36(26(33-24)18-4-6-23(25(30)37)31-12-18)14-19-3-5-21(11-22(19)29)39-15-20-13-35-9-7-17(20)8-10-35/h3-6,11-12,17,20H,7-10,13-15H2,1-2H3,(H2,30,37)/t20-/m0/s1.
What are the key properties of 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methoxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 138700860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).