4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C29H30N6O — CID 58396669

About 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396669) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
• PubChem CID: 58396669
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(CN3CCCCC3)n2)cc1Cc1ncccc1-c1ccncn1
• InChI: InChI=1S/C29H30N6O/c1-21-10-11-22(17-23(21)18-27-25(8-6-13-31-27)26-12-14-30-20-32-26)29(36)34-28-9-5-7-24(33-28)19-35-15-3-2-4-16-35/h5-14,17,20H,2-4,15-16,18-19H2,1H3,(H,33,34,36)
• InChIKey: LQOOJOCOPNTWGV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?

The IUPAC name of 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396669) is 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

What is the SMILES notation for 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?

The canonical SMILES for 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2cccc(CN3CCCCC3)n2)cc1Cc1ncccc1-c1ccncn1.

What is the InChIKey of 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?

The InChIKey is LQOOJOCOPNTWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-21-10-11-22(17-23(21)18-27-25(8-6-13-31-27)26-12-14-30-20-32-26)29(36)34-28-9-5-7-24(33-28)19-35-15-3-2-4-16-35/h5-14,17,20H,2-4,15-16,18-19H2,1H3,(H,33,34,36).

What are the key properties of 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?

4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).