5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol

C18H34N12O — CID 139460958

About 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol

5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (PubChem CID 139460958) has the molecular formula C18H34N12O and a molecular weight of 434.55 g/mol. Its IUPAC name is 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
• PubChem CID: 139460958
• Molecular Formula: C18H34N12O
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.30
• IUPAC Name: 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
• SMILES: CNc1nc(N)nc(NCCCCCNc2nc(NC)nc(NCCCCCO)n2)n1
• InChI: InChI=1S/C18H34N12O/c1-20-14-25-13(19)26-16(27-14)22-9-5-3-6-10-23-17-28-15(21-2)29-18(30-17)24-11-7-4-8-12-31/h31H,3-12H2,1-2H3,(H4,19,20,22,25,26,27)(H3,21,23,24,28,29,30)
• InChIKey: ZEHQWGVDIAJHLH-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 183.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?

The IUPAC name of 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (CID 139460958) is 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.

What is the SMILES notation for 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?

The canonical SMILES for 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is CNc1nc(N)nc(NCCCCCNc2nc(NC)nc(NCCCCCO)n2)n1.

What is the InChIKey of 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?

The InChIKey is ZEHQWGVDIAJHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N12O/c1-20-14-25-13(19)26-16(27-14)22-9-5-3-6-10-23-17-28-15(21-2)29-18(30-17)24-11-7-4-8-12-31/h31H,3-12H2,1-2H3,(H4,19,20,22,25,26,27)(H3,21,23,24,28,29,30).

What are the key properties of 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?

5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol has a molecular weight of 434.55 g/mol, XLogP of 0.99, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 139460958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).