4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

C28H32N8O2 — CID 73349142

IUPAC4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
InChIInChI=1S/C28H32N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h6-9,17-18H,3-5,11-16H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyCEMBZJNKJYHBCR-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.40
Rot. Bonds11

About 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 73349142) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID73349142
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
InChIInChI=1S/C28H32N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h6-9,17-18H,3-5,11-16H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyCEMBZJNKJYHBCR-UHFFFAOYSA-N
XLogP4.40
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 73349142) is 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1.
What is the InChIKey of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is CEMBZJNKJYHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h6-9,17-18H,3-5,11-16H2,1-2H3,(H2,31,32,33,34,35).
What are the key properties of 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 512.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 73349142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).