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

C30H34ClN13O2 — CID 45486373

IUPAC2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(Cl)cc5)n4)cc3)n2)c1
InChIInChI=1S/C30H34ClN13O2/c31-20-6-10-23(11-7-20)37-29-43-27(35-15-17-46)42-28(44-29)36-22-8-4-19(5-9-22)12-13-33-25-39-26(34-14-16-45)41-30(40-25)38-24-3-1-2-21(32)18-24/h1-11,18,45-46H,12-17,32H2,(H3,33,34,38,39,40,41)(H3,35,36,37,42,43,44)
InChIKeyLBQDFVZDHUYQTP-UHFFFAOYSA-N
MW644.14 g/mol
LogP3.99
Rot. Bonds16

About 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 45486373) has the molecular formula C30H34ClN13O2 and a molecular weight of 644.14 g/mol. Its IUPAC name is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID45486373
Molecular FormulaC30H34ClN13O2
Molecular Weight644.14 g/mol
Exact Mass643.26
IUPAC Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(Cl)cc5)n4)cc3)n2)c1
InChIInChI=1S/C30H34ClN13O2/c31-20-6-10-23(11-7-20)37-29-43-27(35-15-17-46)42-28(44-29)36-22-8-4-19(5-9-22)12-13-33-25-39-26(34-14-16-45)41-30(40-25)38-24-3-1-2-21(32)18-24/h1-11,18,45-46H,12-17,32H2,(H3,33,34,38,39,40,41)(H3,35,36,37,42,43,44)
InChIKeyLBQDFVZDHUYQTP-UHFFFAOYSA-N
XLogP3.99
TPSA216.00 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 53.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 45486373) is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(Cl)cc5)n4)cc3)n2)c1.
What is the InChIKey of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is LBQDFVZDHUYQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN13O2/c31-20-6-10-23(11-7-20)37-29-43-27(35-15-17-46)42-28(44-29)36-22-8-4-19(5-9-22)12-13-33-25-39-26(34-14-16-45)41-30(40-25)38-24-3-1-2-21(32)18-24/h1-11,18,45-46H,12-17,32H2,(H3,33,34,38,39,40,41)(H3,35,36,37,42,43,44).
What are the key properties of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-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-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 644.14 g/mol, XLogP of 3.99, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 45486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).