4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide

C33H36N8O2 — CID 4118042

About 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide

4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 4118042) has the molecular formula C33H36N8O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 4118042
• Molecular Formula: C33H36N8O2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2)cc1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C33H36N8O2/c42-32(40-21-17-38(18-22-40)30-5-1-3-15-34-30)36-28-11-7-26(8-12-28)25-27-9-13-29(14-10-27)37-33(43)41-23-19-39(20-24-41)31-6-2-4-16-35-31/h1-16H,17-25H2,(H,36,42)(H,37,43)
• InChIKey: MYYKZLJIZUWNSS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide (CID 4118042) is 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2)cc1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide?

The InChIKey is MYYKZLJIZUWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c42-32(40-21-17-38(18-22-40)30-5-1-3-15-34-30)36-28-11-7-26(8-12-28)25-27-9-13-29(14-10-27)37-33(43)41-23-19-39(20-24-41)31-6-2-4-16-35-31/h1-16H,17-25H2,(H,36,42)(H,37,43).

What are the key properties of 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide?

4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 4118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).