4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C30H37N5O — CID 40776979

About 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 40776979) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
• PubChem CID: 40776979
• Molecular Formula: C30H37N5O
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.30
• IUPAC Name: 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C30H37N5O/c1-4-21(5-2)27-17-28(34-29(33-27)22-10-13-31-14-11-22)26-19-35-15-12-24(26)16-25(35)18-32-30(36)23-8-6-20(3)7-9-23/h6-11,13-14,17,21,24-26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)/t24-,25+,26-/m0/s1
• InChIKey: BTMPYSWJFQFJEX-NXCFDTQHSA-N
• XLogP: 5.36
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The IUPAC name of 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 40776979) is 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The canonical SMILES for 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1.

What is the InChIKey of 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The InChIKey is BTMPYSWJFQFJEX-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H37N5O/c1-4-21(5-2)27-17-28(34-29(33-27)22-10-13-31-14-11-22)26-19-35-15-12-24(26)16-25(35)18-32-30(36)23-8-6-20(3)7-9-23/h6-11,13-14,17,21,24-26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)/t24-,25+,26-/m0/s1.

What are the key properties of 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 483.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 40776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).