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

C27H48N12 — CID 118965996

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

N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine (PubChem CID 118965996) has the molecular formula C27H48N12 and a molecular weight of 540.77 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine
• PubChem CID: 118965996
• Molecular Formula: C27H48N12
• Molecular Weight: 540.77 g/mol
• Exact Mass: 540.41
• IUPAC Name: N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine
• SMILES: CN1CCN(c2cc(N3CCNCC3)nc(NCc3cn(CCCNCCNC4CCCCC4)nn3)n2)CC1
• InChI: InChI=1S/C27H48N12/c1-36-16-18-38(19-17-36)26-20-25(37-14-11-29-12-15-37)32-27(33-26)31-21-24-22-39(35-34-24)13-5-8-28-9-10-30-23-6-3-2-4-7-23/h20,22-23,28-30H,2-19,21H2,1H3,(H,31,32,33)
• InChIKey: NCWSFPXMWZZUOP-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 114.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.77
LogP ≤ 5	0.74
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-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine?

The IUPAC name of N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine (CID 118965996) is N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine.

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

The canonical SMILES for N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine is CN1CCN(c2cc(N3CCNCC3)nc(NCc3cn(CCCNCCNC4CCCCC4)nn3)n2)CC1.

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

The InChIKey is NCWSFPXMWZZUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N12/c1-36-16-18-38(19-17-36)26-20-25(37-14-11-29-12-15-37)32-27(33-26)31-21-24-22-39(35-34-24)13-5-8-28-9-10-30-23-6-3-2-4-7-23/h20,22-23,28-30H,2-19,21H2,1H3,(H,31,32,33).

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

N'-cyclohexyl-N-[3-[4-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine has a molecular weight of 540.77 g/mol, XLogP of 0.74, 13 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-[[[4-(4-methylpiperazin-1-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]ethane-1,2-diamine is sourced from PubChem (CID 118965996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).