N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C25H42N12 — CID 118965331

About N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 118965331) has the molecular formula C25H42N12 and a molecular weight of 510.70 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-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)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• PubChem CID: 118965331
• Molecular Formula: C25H42N12
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.37
• IUPAC Name: N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• SMILES: CN1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3nc[nH]c23)CC1
• InChI: InChI=1S/C25H42N12/c1-35-13-15-36(16-14-35)24-22-23(30-19-29-22)31-25(32-24)28-17-21-18-37(34-33-21)12-6-10-26-9-5-11-27-20-7-3-2-4-8-20/h18-20,26-27H,2-17H2,1H3,(H2,28,29,30,31,32)
• InChIKey: YWPOOCYDZMCGJH-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 127.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-7H-purin-2-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)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 118965331) is N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-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)-7H-purin-2-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)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is CN1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3nc[nH]c23)CC1.

What is the InChIKey of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The InChIKey is YWPOOCYDZMCGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N12/c1-35-13-15-36(16-14-35)24-22-23(30-19-29-22)31-25(32-24)28-17-21-18-37(34-33-21)12-6-10-26-9-5-11-27-20-7-3-2-4-8-20/h18-20,26-27H,2-17H2,1H3,(H2,28,29,30,31,32).

What are the key properties of N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 510.70 g/mol, XLogP of 1.60, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[3-[4-[[[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 118965331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).