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

C36H41N15O — CID 11978129

IUPAC2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESNc1cccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)c1
InChIInChI=1S/C36H41N15O/c37-25-5-1-4-24(20-25)15-17-41-32-48-34(51-36(49-32)45-30-9-3-7-27(39)22-30)43-28-12-10-23(11-13-28)14-16-40-31-46-33(42-18-19-52)50-35(47-31)44-29-8-2-6-26(38)21-29/h1-13,20-22,52H,14-19,37-39H2,(H3,40,42,44,46,47,50)(H3,41,43,45,48,49,51)
InChIKeyDQUVIFDMGDCDEK-UHFFFAOYSA-N
MW699.83 g/mol
LogP4.75
Rot. Bonds17

About 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 11978129) has the molecular formula C36H41N15O and a molecular weight of 699.83 g/mol. Its IUPAC name is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID11978129
Molecular FormulaC36H41N15O
Molecular Weight699.83 g/mol
Exact Mass699.36
IUPAC Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESNc1cccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)c1
InChIInChI=1S/C36H41N15O/c37-25-5-1-4-24(20-25)15-17-41-32-48-34(51-36(49-32)45-30-9-3-7-27(39)22-30)43-28-12-10-23(11-13-28)14-16-40-31-46-33(42-18-19-52)50-35(47-31)44-29-8-2-6-26(38)21-29/h1-13,20-22,52H,14-19,37-39H2,(H3,40,42,44,46,47,50)(H3,41,43,45,48,49,51)
InChIKeyDQUVIFDMGDCDEK-UHFFFAOYSA-N
XLogP4.75
TPSA247.81 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 54.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 11978129) is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is Nc1cccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)c1.
What is the InChIKey of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is DQUVIFDMGDCDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N15O/c37-25-5-1-4-24(20-25)15-17-41-32-48-34(51-36(49-32)45-30-9-3-7-27(39)22-30)43-28-12-10-23(11-13-28)14-16-40-31-46-33(42-18-19-52)50-35(47-31)44-29-8-2-6-26(38)21-29/h1-13,20-22,52H,14-19,37-39H2,(H3,40,42,44,46,47,50)(H3,41,43,45,48,49,51).
What are the key properties of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 699.83 g/mol, XLogP of 4.75, 17 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-(3-aminoanilino)-6-[2-(3-aminophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 11978129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).