2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

C28H38N8O2 — CID 46850266

IUPAC2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccccc3)n1)CC2
InChIInChI=1S/C28H38N8O2/c1-34-13-15-35(16-14-34)12-10-29-26-31-27(30-19-21-7-5-4-6-8-21)33-28(32-26)36-11-9-22-17-24(37-2)25(38-3)18-23(22)20-36/h4-8,17-18H,9-16,19-20H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyYWYWVKRYAFRKOY-UHFFFAOYSA-N
MW518.67 g/mol
LogP2.72
Rot. Bonds10

About 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 46850266) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID46850266
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Name2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccccc3)n1)CC2
InChIInChI=1S/C28H38N8O2/c1-34-13-15-35(16-14-34)12-10-29-26-31-27(30-19-21-7-5-4-6-8-21)33-28(32-26)36-11-9-22-17-24(37-2)25(38-3)18-23(22)20-36/h4-8,17-18H,9-16,19-20H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyYWYWVKRYAFRKOY-UHFFFAOYSA-N
XLogP2.72
TPSA90.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine 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 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 46850266) is 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine is COc1cc2c(cc1OC)CN(c1nc(NCCN3CCN(C)CC3)nc(NCc3ccccc3)n1)CC2.
What is the InChIKey of 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YWYWVKRYAFRKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-34-13-15-35(16-14-34)12-10-29-26-31-27(30-19-21-7-5-4-6-8-21)33-28(32-26)36-11-9-22-17-24(37-2)25(38-3)18-23(22)20-36/h4-8,17-18H,9-16,19-20H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 518.67 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46850266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).