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

C36H40N10O6 — CID 57396525

IUPAC4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-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(OCCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C36H40N10O6/c1-23(2)13-17-49-29-19-27(11-9-25(29)21-37)39-31-41-33(47-5)45-35(43-31)51-15-7-8-16-52-36-44-32(42-34(46-36)48-6)40-28-12-10-26(22-38)30(20-28)50-18-14-24(3)4/h9-14,19-20H,7-8,15-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46)
InChIKeyYOISZMBBBZSLOX-UHFFFAOYSA-N
MW708.78 g/mol
LogP6.23
Rot. Bonds19

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

4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57396525) has the molecular formula C36H40N10O6 and a molecular weight of 708.78 g/mol. Its IUPAC name is 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57396525
Molecular FormulaC36H40N10O6
Molecular Weight708.78 g/mol
Exact Mass708.31
IUPAC Name4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-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(OCCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C36H40N10O6/c1-23(2)13-17-49-29-19-27(11-9-25(29)21-37)39-31-41-33(47-5)45-35(43-31)51-15-7-8-16-52-36-44-32(42-34(46-36)48-6)40-28-12-10-26(22-38)30(20-28)50-18-14-24(3)4/h9-14,19-20H,7-8,15-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46)
InChIKeyYOISZMBBBZSLOX-UHFFFAOYSA-N
XLogP6.23
TPSA204.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 56.23
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-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-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-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57396525) is 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-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(OCCCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1.
What is the InChIKey of 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is YOISZMBBBZSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N10O6/c1-23(2)13-17-49-29-19-27(11-9-25(29)21-37)39-31-41-33(47-5)45-35(43-31)51-15-7-8-16-52-36-44-32(42-34(46-36)48-6)40-28-12-10-26(22-38)30(20-28)50-18-14-24(3)4/h9-14,19-20H,7-8,15-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46).
What are the key properties of 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 708.78 g/mol, XLogP of 6.23, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]butoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57396525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).