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

C36H40N10O7 — CID 57401760

IUPAC4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]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(OCCOCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C36H40N10O7/c1-23(2)11-13-50-29-19-27(9-7-25(29)21-37)39-31-41-33(47-5)45-35(43-31)52-17-15-49-16-18-53-36-44-32(42-34(46-36)48-6)40-28-10-8-26(22-38)30(20-28)51-14-12-24(3)4/h7-12,19-20H,13-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46)
InChIKeyOXOWLHMPCYUVDP-UHFFFAOYSA-N
MW724.78 g/mol
LogP5.47
Rot. Bonds20

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

4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57401760) has the molecular formula C36H40N10O7 and a molecular weight of 724.78 g/mol. Its IUPAC name is 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57401760
Molecular FormulaC36H40N10O7
Molecular Weight724.78 g/mol
Exact Mass724.31
IUPAC Name4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]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(OCCOCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1
InChIInChI=1S/C36H40N10O7/c1-23(2)11-13-50-29-19-27(9-7-25(29)21-37)39-31-41-33(47-5)45-35(43-31)52-17-15-49-16-18-53-36-44-32(42-34(46-36)48-6)40-28-10-8-26(22-38)30(20-28)51-14-12-24(3)4/h7-12,19-20H,13-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46)
InChIKeyOXOWLHMPCYUVDP-UHFFFAOYSA-N
XLogP5.47
TPSA213.59 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]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-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57401760) is 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]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-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]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(OCCOCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1.
What is the InChIKey of 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is OXOWLHMPCYUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N10O7/c1-23(2)11-13-50-29-19-27(9-7-25(29)21-37)39-31-41-33(47-5)45-35(43-31)52-17-15-49-16-18-53-36-44-32(42-34(46-36)48-6)40-28-10-8-26(22-38)30(20-28)51-14-12-24(3)4/h7-12,19-20H,13-18H2,1-6H3,(H,39,41,43,45)(H,40,42,44,46).
What are the key properties of 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 724.78 g/mol, XLogP of 5.47, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]oxy]ethoxy]ethoxy]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57401760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).