4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

C18H33FN12O — CID 145427155

About 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 145427155) has the molecular formula C18H33FN12O and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
• PubChem CID: 145427155
• Molecular Formula: C18H33FN12O
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.29
• IUPAC Name: 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
• SMILES: Nc1nc(N)nc(NCCCCNc2nc(NCCCCO)nc(NCCCCF)n2)n1
• InChI: InChI=1S/C18H33FN12O/c19-7-1-2-8-23-16-29-17(31-18(30-16)25-11-5-6-12-32)24-10-4-3-9-22-15-27-13(20)26-14(21)28-15/h32H,1-12H2,(H5,20,21,22,26,27,28)(H3,23,24,25,29,30,31)
• InChIKey: VXOLKLLPUBRKQD-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 197.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	0.87
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 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The IUPAC name of 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 145427155) is 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

What is the SMILES notation for 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The canonical SMILES for 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is Nc1nc(N)nc(NCCCCNc2nc(NCCCCO)nc(NCCCCF)n2)n1.

What is the InChIKey of 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The InChIKey is VXOLKLLPUBRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN12O/c19-7-1-2-8-23-16-29-17(31-18(30-16)25-11-5-6-12-32)24-10-4-3-9-22-15-27-13(20)26-14(21)28-15/h32H,1-12H2,(H5,20,21,22,26,27,28)(H3,23,24,25,29,30,31).

What are the key properties of 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 452.54 g/mol, XLogP of 0.87, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 145427155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).