4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

C34H36N10O6 — CID 57334866

IUPAC4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C34H36N10O6/c1-21(2)11-13-47-27-17-25(9-7-23(27)19-35)37-29-39-31(45-5)43-33(41-29)49-15-16-50-34-42-30(40-32(44-34)46-6)38-26-10-8-24(20-36)28(18-26)48-14-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H,37,39,41,43)(H,38,40,42,44)
InChIKeyZRBACUSQUZDMCY-UHFFFAOYSA-N
MW680.73 g/mol
LogP5.45
Rot. Bonds17

About 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57334866) has the molecular formula C34H36N10O6 and a molecular weight of 680.73 g/mol. Its IUPAC name is 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57334866
Molecular FormulaC34H36N10O6
Molecular Weight680.73 g/mol
Exact Mass680.28
IUPAC Name4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C34H36N10O6/c1-21(2)11-13-47-27-17-25(9-7-23(27)19-35)37-29-39-31(45-5)43-33(41-29)49-15-16-50-34-42-30(40-32(44-34)46-6)38-26-10-8-24(20-36)28(18-26)48-14-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H,37,39,41,43)(H,38,40,42,44)
InChIKeyZRBACUSQUZDMCY-UHFFFAOYSA-N
XLogP5.45
TPSA204.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile 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 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57334866) is 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1.
What is the InChIKey of 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is ZRBACUSQUZDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O6/c1-21(2)11-13-47-27-17-25(9-7-23(27)19-35)37-29-39-31(45-5)43-33(41-29)49-15-16-50-34-42-30(40-32(44-34)46-6)38-26-10-8-24(20-36)28(18-26)48-14-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H,37,39,41,43)(H,38,40,42,44).
What are the key properties of 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 680.73 g/mol, XLogP of 5.45, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57334866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).