3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile

C29H36N10 — CID 44533381

IUPAC3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCCN(CCNc1nc(NCCc2cnc[nH]2)nc(N(CCC#N)Cc2ccccc2)n1)c1cccc(C)c1
InChIInChI=1S/C29H36N10/c1-3-38(26-12-7-9-23(2)19-26)18-16-33-28-35-27(32-15-13-25-20-31-22-34-25)36-29(37-28)39(17-8-14-30)21-24-10-5-4-6-11-24/h4-7,9-12,19-20,22H,3,8,13,15-18,21H2,1-2H3,(H,31,34)(H2,32,33,35,36,37)
InChIKeyVWJDEHIRZHVWAO-UHFFFAOYSA-N
MW524.68 g/mol
LogP4.42
Rot. Bonds15

About 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile

3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile (PubChem CID 44533381) has the molecular formula C29H36N10 and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile
PubChem CID44533381
Molecular FormulaC29H36N10
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC Name3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCCN(CCNc1nc(NCCc2cnc[nH]2)nc(N(CCC#N)Cc2ccccc2)n1)c1cccc(C)c1
InChIInChI=1S/C29H36N10/c1-3-38(26-12-7-9-23(2)19-26)18-16-33-28-35-27(32-15-13-25-20-31-22-34-25)36-29(37-28)39(17-8-14-30)21-24-10-5-4-6-11-24/h4-7,9-12,19-20,22H,3,8,13,15-18,21H2,1-2H3,(H,31,34)(H2,32,33,35,36,37)
InChIKeyVWJDEHIRZHVWAO-UHFFFAOYSA-N
XLogP4.42
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile 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 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile (CID 44533381) is 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile is CCN(CCNc1nc(NCCc2cnc[nH]2)nc(N(CCC#N)Cc2ccccc2)n1)c1cccc(C)c1.
What is the InChIKey of 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile?
The InChIKey is VWJDEHIRZHVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10/c1-3-38(26-12-7-9-23(2)19-26)18-16-33-28-35-27(32-15-13-25-20-31-22-34-25)36-29(37-28)39(17-8-14-30)21-24-10-5-4-6-11-24/h4-7,9-12,19-20,22H,3,8,13,15-18,21H2,1-2H3,(H,31,34)(H2,32,33,35,36,37).
What are the key properties of 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile?
3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile has a molecular weight of 524.68 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-[2-(N-ethyl-3-methylanilino)ethylamino]-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 44533381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).