ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C29H50N10 — CID 145051859

About ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 145051859) has the molecular formula C29H50N10 and a molecular weight of 538.79 g/mol. Its IUPAC name is ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• PubChem CID: 145051859
• Molecular Formula: C29H50N10
• Molecular Weight: 538.79 g/mol
• Exact Mass: 538.42
• IUPAC Name: ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• SMILES: CC.CCCC(CC)NCCCNCCCn1cc(CNc2nc(N3CCNCC3)c3ccccc3n2)nn1
• InChI: InChI=1S/C27H44N10.C2H6/c1-3-9-22(4-2)30-14-7-12-28-13-8-17-37-21-23(34-35-37)20-31-27-32-25-11-6-5-10-24(25)26(33-27)36-18-15-29-16-19-36;1-2/h5-6,10-11,21-22,28-30H,3-4,7-9,12-20H2,1-2H3,(H,31,32,33);1-2H3
• InChIKey: AQGYQFDAFQQMHN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The IUPAC name of ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 145051859) is ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

What is the SMILES notation for ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The canonical SMILES for ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is CC.CCCC(CC)NCCCNCCCn1cc(CNc2nc(N3CCNCC3)c3ccccc3n2)nn1.

What is the InChIKey of ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The InChIKey is AQGYQFDAFQQMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N10.C2H6/c1-3-9-22(4-2)30-14-7-12-28-13-8-17-37-21-23(34-35-37)20-31-27-32-25-11-6-5-10-24(25)26(33-27)36-18-15-29-16-19-36;1-2/h5-6,10-11,21-22,28-30H,3-4,7-9,12-20H2,1-2H3,(H,31,32,33);1-2H3.

What are the key properties of ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 538.79 g/mol, XLogP of 3.81, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 145051859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).