4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol

C37H41N13O — CID 11490897

About 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 11490897) has the molecular formula C37H41N13O and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol
• PubChem CID: 11490897
• Molecular Formula: C37H41N13O
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.36
• IUPAC Name: 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol
• SMILES: NCCCNc1nc(NCCc2ccc(Nc3nc(NCCc4ccc(O)cc4)nc(Nc4ccccc4)n3)cc2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C37H41N13O/c38-22-7-23-39-32-45-33(47-35(46-32)42-28-8-3-1-4-9-28)40-24-20-26-12-16-30(17-13-26)44-37-49-34(41-25-21-27-14-18-31(51)19-15-27)48-36(50-37)43-29-10-5-2-6-11-29/h1-6,8-19,51H,7,20-25,38H2,(H3,39,40,42,45,46,47)(H3,41,43,44,48,49,50)
• InChIKey: USYNTZNJKYIUHI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 195.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The IUPAC name of 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 11490897) is 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol is NCCCNc1nc(NCCc2ccc(Nc3nc(NCCc4ccc(O)cc4)nc(Nc4ccccc4)n3)cc2)nc(Nc2ccccc2)n1.

What is the InChIKey of 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol?

The InChIKey is USYNTZNJKYIUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N13O/c38-22-7-23-39-32-45-33(47-35(46-32)42-28-8-3-1-4-9-28)40-24-20-26-12-16-30(17-13-26)44-37-49-34(41-25-21-27-14-18-31(51)19-15-27)48-36(50-37)43-29-10-5-2-6-11-29/h1-6,8-19,51H,7,20-25,38H2,(H3,39,40,42,45,46,47)(H3,41,43,44,48,49,50).

What are the key properties of 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol?

4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 683.83 g/mol, XLogP of 6.06, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 11490897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).