N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

C33H35N7 — CID 101335299

About N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (PubChem CID 101335299) has the molecular formula C33H35N7 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.

Molecular Properties

• Compound Name: N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
• PubChem CID: 101335299
• Molecular Formula: C33H35N7
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.30
• IUPAC Name: N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
• SMILES: c1ccc(CCN(CCc2ccccn2)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)cn2)nc1
• InChI: InChI=1S/C33H35N7/c1-5-17-34-29(9-1)15-21-39(22-16-30-10-2-6-18-35-30)25-33-14-13-28(23-38-33)24-40(26-31-11-3-7-19-36-31)27-32-12-4-8-20-37-32/h1-14,17-20,23H,15-16,21-22,24-27H2
• InChIKey: PFDKJWKKTSSGAF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 70.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?

The IUPAC name of N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (CID 101335299) is N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.

What is the SMILES notation for N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?

The canonical SMILES for N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is c1ccc(CCN(CCc2ccccn2)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)cn2)nc1.

What is the InChIKey of N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?

The InChIKey is PFDKJWKKTSSGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7/c1-5-17-34-29(9-1)15-21-39(22-16-30-10-2-6-18-35-30)25-33-14-13-28(23-38-33)24-40(26-31-11-3-7-19-36-31)27-32-12-4-8-20-37-32/h1-14,17-20,23H,15-16,21-22,24-27H2.

What are the key properties of N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?

N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine has a molecular weight of 529.69 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is sourced from PubChem (CID 101335299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).