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

C27H28FN7O3 — CID 155818258

IUPAC5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C27H28FN7O3/c1-15-23-26(33-27(31-15)37-2)35(25(32-23)17-4-6-21(24(29)36)30-12-17)13-18-3-5-19(11-20(18)28)38-22-14-34-9-7-16(22)8-10-34/h3-6,11-12,16,22H,7-10,13-14H2,1-2H3,(H2,29,36)
InChIKeyDRYDBMBEFJAFSY-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.96
Rot. Bonds7

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

5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (PubChem CID 155818258) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
PubChem CID155818258
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C27H28FN7O3/c1-15-23-26(33-27(31-15)37-2)35(25(32-23)17-4-6-21(24(29)36)30-12-17)13-18-3-5-19(11-20(18)28)38-22-14-34-9-7-16(22)8-10-34/h3-6,11-12,16,22H,7-10,13-14H2,1-2H3,(H2,29,36)
InChIKeyDRYDBMBEFJAFSY-UHFFFAOYSA-N
XLogP2.96
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (CID 155818258) is 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is COc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(OC4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The InChIKey is DRYDBMBEFJAFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-15-23-26(33-27(31-15)37-2)35(25(32-23)17-4-6-21(24(29)36)30-12-17)13-18-3-5-19(11-20(18)28)38-22-14-34-9-7-16(22)8-10-34/h3-6,11-12,16,22H,7-10,13-14H2,1-2H3,(H2,29,36).
What are the key properties of 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155818258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).