N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide

C29H32N8O4 — CID 138562164

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 138562164) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 138562164
• Molecular Formula: C29H32N8O4
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)n3)n2)ccc1C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C29H32N8O4/c1-39-28-20(27(38)33-24-17-37-12-7-18(24)8-13-37)2-5-26(35-28)36-29-31-11-6-22(34-29)21-3-4-25(23(16-30)32-21)41-19-9-14-40-15-10-19/h2-6,11,18-19,24H,7-10,12-15,17H2,1H3,(H,33,38)(H,31,34,35,36)
• InChIKey: GQWOIKUFOXFJFI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 147.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide (CID 138562164) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide is COc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)n3)n2)ccc1C(=O)NC1CN2CCC1CC2.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide?

The InChIKey is GQWOIKUFOXFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-39-28-20(27(38)33-24-17-37-12-7-18(24)8-13-37)2-5-26(35-28)36-29-31-11-6-22(34-29)21-3-4-25(23(16-30)32-21)41-19-9-14-40-15-10-19/h2-6,11,18-19,24H,7-10,12-15,17H2,1H3,(H,33,38)(H,31,34,35,36).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 138562164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).