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

C30H34FN13O2 — CID 45486371

IUPAC2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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(Nc5cccc(F)c5)n4)cc3)n2)c1
InChIInChI=1S/C30H34FN13O2/c31-20-3-1-5-23(17-20)37-30-43-27(35-14-16-46)42-28(44-30)36-22-9-7-19(8-10-22)11-12-33-25-39-26(34-13-15-45)41-29(40-25)38-24-6-2-4-21(32)18-24/h1-10,17-18,45-46H,11-16,32H2,(H3,33,34,38,39,40,41)(H3,35,36,37,42,43,44)
InChIKeyPZDDCQKQDGANEZ-UHFFFAOYSA-N
MW627.69 g/mol
LogP3.47
Rot. Bonds16

About 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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-(3-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 45486371) has the molecular formula C30H34FN13O2 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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-(3-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID45486371
Molecular FormulaC30H34FN13O2
Molecular Weight627.69 g/mol
Exact Mass627.29
IUPAC Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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(Nc5cccc(F)c5)n4)cc3)n2)c1
InChIInChI=1S/C30H34FN13O2/c31-20-3-1-5-23(17-20)37-30-43-27(35-14-16-46)42-28(44-30)36-22-9-7-19(8-10-22)11-12-33-25-39-26(34-13-15-45)41-29(40-25)38-24-6-2-4-21(32)18-24/h1-10,17-18,45-46H,11-16,32H2,(H3,33,34,38,39,40,41)(H3,35,36,37,42,43,44)
InChIKeyPZDDCQKQDGANEZ-UHFFFAOYSA-N
XLogP3.47
TPSA216.00 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 53.47
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-(3-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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-(3-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 45486371) is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-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-(3-fluoroanilino)-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-(3-fluoroanilino)-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(Nc5cccc(F)c5)n4)cc3)n2)c1.
What is the InChIKey of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is PZDDCQKQDGANEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN13O2/c31-20-3-1-5-23(17-20)37-30-43-27(35-14-16-46)42-28(44-30)36-22-9-7-19(8-10-22)11-12-33-25-39-26(34-13-15-45)41-29(40-25)38-24-6-2-4-21(32)18-24/h1-10,17-18,45-46H,11-16,32H2,(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-(3-fluoroanilino)-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-(3-fluoroanilino)-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 627.69 g/mol, XLogP of 3.47, 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-(3-fluoroanilino)-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 45486371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).