N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide

C23H28N6O — CID 25288418

About N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide

N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide (PubChem CID 25288418) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
• PubChem CID: 25288418
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
• SMILES: O=C(CCC1CCN(Cc2cccn2-c2ncccn2)CC1)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c30-22(27-17-20-4-1-10-24-16-20)7-6-19-8-14-28(15-9-19)18-21-5-2-13-29(21)23-25-11-3-12-26-23/h1-5,10-13,16,19H,6-9,14-15,17-18H2,(H,27,30)
• InChIKey: HVIVQMAYKGSYMW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide?

The IUPAC name of N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide (CID 25288418) is N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide.

What is the SMILES notation for N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide?

The canonical SMILES for N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide is O=C(CCC1CCN(Cc2cccn2-c2ncccn2)CC1)NCc1cccnc1.

What is the InChIKey of N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide?

The InChIKey is HVIVQMAYKGSYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c30-22(27-17-20-4-1-10-24-16-20)7-6-19-8-14-28(15-9-19)18-21-5-2-13-29(21)23-25-11-3-12-26-23/h1-5,10-13,16,19H,6-9,14-15,17-18H2,(H,27,30).

What are the key properties of N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide?

N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide has a molecular weight of 404.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-3-ylmethyl)-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 25288418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).