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

C36H40N14O2 — CID 45486430

IUPAC4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCc5ccc(O)cc5)nc(Nc5cccc(N)c5)n4)cc3)n2)c1
InChIInChI=1S/C36H40N14O2/c37-25-3-1-5-28(21-25)43-35-46-31(45-33(49-35)41-19-20-51)39-17-15-23-7-11-27(12-8-23)42-34-47-32(40-18-16-24-9-13-30(52)14-10-24)48-36(50-34)44-29-6-2-4-26(38)22-29/h1-14,21-22,51-52H,15-20,37-38H2,(H3,39,41,43,45,46,49)(H3,40,42,44,47,48,50)
InChIKeyVIXSUBPKQFBESY-UHFFFAOYSA-N
MW700.81 g/mol
LogP4.87
Rot. Bonds17

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

4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 45486430) has the molecular formula C36H40N14O2 and a molecular weight of 700.81 g/mol. Its IUPAC name is 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID45486430
Molecular FormulaC36H40N14O2
Molecular Weight700.81 g/mol
Exact Mass700.35
IUPAC Name4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCc5ccc(O)cc5)nc(Nc5cccc(N)c5)n4)cc3)n2)c1
InChIInChI=1S/C36H40N14O2/c37-25-3-1-5-28(21-25)43-35-46-31(45-33(49-35)41-19-20-51)39-17-15-23-7-11-27(12-8-23)42-34-47-32(40-18-16-24-9-13-30(52)14-10-24)48-36(50-34)44-29-6-2-4-26(38)22-29/h1-14,21-22,51-52H,15-20,37-38H2,(H3,39,41,43,45,46,49)(H3,40,42,44,47,48,50)
InChIKeyVIXSUBPKQFBESY-UHFFFAOYSA-N
XLogP4.87
TPSA242.02 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 54.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 45486430) is 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCc5ccc(O)cc5)nc(Nc5cccc(N)c5)n4)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is VIXSUBPKQFBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N14O2/c37-25-3-1-5-28(21-25)43-35-46-31(45-33(49-35)41-19-20-51)39-17-15-23-7-11-27(12-8-23)42-34-47-32(40-18-16-24-9-13-30(52)14-10-24)48-36(50-34)44-29-6-2-4-26(38)22-29/h1-14,21-22,51-52H,15-20,37-38H2,(H3,39,41,43,45,46,49)(H3,40,42,44,47,48,50).
What are the key properties of 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 700.81 g/mol, XLogP of 4.87, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3-aminoanilino)-6-[4-[2-[[4-(3-aminoanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 45486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).