2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

C28H37N7O2 — CID 118429405

About 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 118429405) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 118429405
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
• SMILES: CNCCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)c2)cn1
• InChI: InChI=1S/C28H37N7O2/c1-29-10-4-12-33(2)27-8-7-24(19-31-27)23-9-11-30-26(18-23)32-25-6-3-5-22(17-25)20-34-13-15-35(16-14-34)21-28(36)37/h3,5-9,11,17-19,29H,4,10,12-16,20-21H2,1-2H3,(H,30,32)(H,36,37)
• InChIKey: RUXGVXWHNPPCQQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (CID 118429405) is 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is CNCCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)c2)cn1.

What is the InChIKey of 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The InChIKey is RUXGVXWHNPPCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-29-10-4-12-33(2)27-8-7-24(19-31-27)23-9-11-30-26(18-23)32-25-6-3-5-22(17-25)20-34-13-15-35(16-14-34)21-28(36)37/h3,5-9,11,17-19,29H,4,10,12-16,20-21H2,1-2H3,(H,30,32)(H,36,37).

What are the key properties of 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 503.65 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118429405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).