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

C34H38N12O4 — CID 57401761

IUPAC4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(NCCNc2nc(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/C34H38N12O4/c1-21(2)11-15-49-27-17-25(9-7-23(27)19-35)39-31-41-29(43-33(45-31)47-5)37-13-14-38-30-42-32(46-34(44-30)48-6)40-26-10-8-24(20-36)28(18-26)50-16-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyTVDLSIICCRCHST-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.52
Rot. Bonds17

About 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57401761) has the molecular formula C34H38N12O4 and a molecular weight of 678.76 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]amino]ethylamino]-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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57401761
Molecular FormulaC34H38N12O4
Molecular Weight678.76 g/mol
Exact Mass678.31
IUPAC Name4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(NCCNc2nc(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/C34H38N12O4/c1-21(2)11-15-49-27-17-25(9-7-23(27)19-35)39-31-41-29(43-33(45-31)47-5)37-13-14-38-30-42-32(46-34(44-30)48-6)40-26-10-8-24(20-36)28(18-26)50-16-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyTVDLSIICCRCHST-UHFFFAOYSA-N
XLogP5.52
TPSA209.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.52
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-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-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-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57401761) is 4-[[4-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-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]amino]ethylamino]-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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is COc1nc(NCCNc2nc(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-[2-[[4-[4-cyano-3-(3-methylbut-2-enoxy)anilino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is TVDLSIICCRCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N12O4/c1-21(2)11-15-49-27-17-25(9-7-23(27)19-35)39-31-41-29(43-33(45-31)47-5)37-13-14-38-30-42-32(46-34(44-30)48-6)40-26-10-8-24(20-36)28(18-26)50-16-12-22(3)4/h7-12,17-18H,13-16H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46).
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]amino]ethylamino]-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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 678.76 g/mol, XLogP of 5.52, 17 rotatable bonds, 4 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]amino]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57401761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).