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

C35H38N10O6 — CID 57334867

IUPAC4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-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(OCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C35H38N10O6/c1-22(2)12-16-48-28-18-26(10-8-24(28)20-36)38-30-40-32(46-5)44-34(42-30)50-14-7-15-51-35-43-31(41-33(45-35)47-6)39-27-11-9-25(21-37)29(19-27)49-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H,38,40,42,44)(H,39,41,43,45)
InChIKeyMCWMVQWUCFRAMQ-UHFFFAOYSA-N
MW694.75 g/mol
LogP5.84
Rot. Bonds18

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

4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57334867) has the molecular formula C35H38N10O6 and a molecular weight of 694.75 g/mol. Its IUPAC name is 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57334867
Molecular FormulaC35H38N10O6
Molecular Weight694.75 g/mol
Exact Mass694.30
IUPAC Name4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-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(OCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C35H38N10O6/c1-22(2)12-16-48-28-18-26(10-8-24(28)20-36)38-30-40-32(46-5)44-34(42-30)50-14-7-15-51-35-43-31(41-33(45-35)47-6)39-27-11-9-25(21-37)29(19-27)49-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H,38,40,42,44)(H,39,41,43,45)
InChIKeyMCWMVQWUCFRAMQ-UHFFFAOYSA-N
XLogP5.84
TPSA204.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 55.84
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-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57334867) is 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-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(OCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1.
What is the InChIKey of 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is MCWMVQWUCFRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O6/c1-22(2)12-16-48-28-18-26(10-8-24(28)20-36)38-30-40-32(46-5)44-34(42-30)50-14-7-15-51-35-43-31(41-33(45-35)47-6)39-27-11-9-25(21-37)29(19-27)49-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H,38,40,42,44)(H,39,41,43,45).
What are the key properties of 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 694.75 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]propoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57334867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).