2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

C34H37N15O — CID 45486433

About 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 45486433) has the molecular formula C34H37N15O and a molecular weight of 671.77 g/mol. Its IUPAC name is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
• PubChem CID: 45486433
• Molecular Formula: C34H37N15O
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.33
• IUPAC Name: 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
• SMILES: Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(Nc5cccc(N)c5)n4)cc3)n2)c1
• InChI: InChI=1S/C34H37N15O/c35-22-4-1-7-26(18-22)41-32-45-29(44-30(46-32)39-16-17-50)38-15-14-21-10-12-25(13-11-21)40-31-47-33(42-27-8-2-5-23(36)19-27)49-34(48-31)43-28-9-3-6-24(37)20-28/h1-13,18-20,50H,14-17,35-37H2,(H3,38,39,41,44,45,46)(H3,40,42,43,47,48,49)
• InChIKey: AWIRLEVATIWQST-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 247.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 45486433) is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.

What is the SMILES notation for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The canonical SMILES for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(Nc5cccc(N)c5)n4)cc3)n2)c1.

What is the InChIKey of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The InChIKey is AWIRLEVATIWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N15O/c35-22-4-1-7-26(18-22)41-32-45-29(44-30(46-32)39-16-17-50)38-15-14-21-10-12-25(13-11-21)40-31-47-33(42-27-8-2-5-23(36)19-27)49-34(48-31)43-28-9-3-6-24(37)20-28/h1-13,18-20,50H,14-17,35-37H2,(H3,38,39,41,44,45,46)(H3,40,42,43,47,48,49).

What are the key properties of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?

2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 671.77 g/mol, XLogP of 4.84, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 45486433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).