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

C35H40N12O4 — CID 57398313

IUPAC4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(NCCCNc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C35H40N12O4/c1-22(2)12-16-50-28-18-26(10-8-24(28)20-36)40-32-42-30(44-34(46-32)48-5)38-14-7-15-39-31-43-33(47-35(45-31)49-6)41-27-11-9-25(21-37)29(19-27)51-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H2,38,40,42,44,46)(H2,39,41,43,45,47)
InChIKeyDXVXPNBEHKOAJF-UHFFFAOYSA-N
MW692.78 g/mol
LogP5.91
Rot. Bonds18

About 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]propylamino]-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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57398313) has the molecular formula C35H40N12O4 and a molecular weight of 692.78 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]amino]propylamino]-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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57398313
Molecular FormulaC35H40N12O4
Molecular Weight692.78 g/mol
Exact Mass692.33
IUPAC Name4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(NCCCNc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C35H40N12O4/c1-22(2)12-16-50-28-18-26(10-8-24(28)20-36)40-32-42-30(44-34(46-32)48-5)38-14-7-15-39-31-43-33(47-35(45-31)49-6)41-27-11-9-25(21-37)29(19-27)51-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H2,38,40,42,44,46)(H2,39,41,43,45,47)
InChIKeyDXVXPNBEHKOAJF-UHFFFAOYSA-N
XLogP5.91
TPSA209.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.91
H-Bond Donors ≤ 54
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]amino]propylamino]-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]amino]propylamino]-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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57398313) is 4-[[4-[3-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]propylamino]-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]amino]propylamino]-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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is COc1nc(NCCCNc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is DXVXPNBEHKOAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N12O4/c1-22(2)12-16-50-28-18-26(10-8-24(28)20-36)40-32-42-30(44-34(46-32)48-5)38-14-7-15-39-31-43-33(47-35(45-31)49-6)41-27-11-9-25(21-37)29(19-27)51-17-13-23(3)4/h8-13,18-19H,7,14-17H2,1-6H3,(H2,38,40,42,44,46)(H2,39,41,43,45,47).
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]amino]propylamino]-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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 692.78 g/mol, XLogP of 5.91, 18 rotatable bonds, 4 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]amino]propylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57398313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).