N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C28H50N12 — CID 134166596

About N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 134166596) has the molecular formula C28H50N12 and a molecular weight of 554.79 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• PubChem CID: 134166596
• Molecular Formula: C28H50N12
• Molecular Weight: 554.79 g/mol
• Exact Mass: 554.43
• IUPAC Name: N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• SMILES: CN1CCN(c2cc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc(N3CCNCC3)n2)CC1
• InChI: InChI=1S/C28H50N12/c1-37-17-19-38(20-18-37)27-21-26(33-28(34-27)39-15-12-30-13-16-39)32-22-25-23-40(36-35-25)14-6-10-29-9-5-11-31-24-7-3-2-4-8-24/h21,23-24,29-31H,2-20,22H2,1H3,(H,32,33,34)
• InChIKey: JVTOLAYOZCZQON-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 114.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.79
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The IUPAC name of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 134166596) is N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The canonical SMILES for N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is CN1CCN(c2cc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc(N3CCNCC3)n2)CC1.

What is the InChIKey of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The InChIKey is JVTOLAYOZCZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N12/c1-37-17-19-38(20-18-37)27-21-26(33-28(34-27)39-15-12-30-13-16-39)32-22-25-23-40(36-35-25)14-6-10-29-9-5-11-31-24-7-3-2-4-8-24/h21,23-24,29-31H,2-20,22H2,1H3,(H,32,33,34).

What are the key properties of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 554.79 g/mol, XLogP of 1.13, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 134166596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).