1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide

C24H24N8O — CID 56804396

IUPAC1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2
InChIInChI=1S/C24H24N8O/c1-16-22(23(33)27-14-17-6-3-2-4-7-17)29-30-32(16)20-9-5-8-18-15-31(13-11-19(18)20)24-26-12-10-21(25)28-24/h2-10,12H,11,13-15H2,1H3,(H,27,33)(H2,25,26,28)
InChIKeyHVHNHVSYFQNFPM-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide

1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide (PubChem CID 56804396) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
PubChem CID56804396
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2
InChIInChI=1S/C24H24N8O/c1-16-22(23(33)27-14-17-6-3-2-4-7-17)29-30-32(16)20-9-5-8-18-15-31(13-11-19(18)20)24-26-12-10-21(25)28-24/h2-10,12H,11,13-15H2,1H3,(H,27,33)(H2,25,26,28)
InChIKeyHVHNHVSYFQNFPM-UHFFFAOYSA-N
XLogP2.44
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
CID 56804417
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
CID 56804430
N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
5-amino-N-benzyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 17015755
1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
CID 56803924
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154740408
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
CID 95617702
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide (CID 56804396) is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCc2ccccc2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2.
What is the InChIKey of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide?
The InChIKey is HVHNHVSYFQNFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-16-22(23(33)27-14-17-6-3-2-4-7-17)29-30-32(16)20-9-5-8-18-15-31(13-11-19(18)20)24-26-12-10-21(25)28-24/h2-10,12H,11,13-15H2,1H3,(H,27,33)(H2,25,26,28).
What are the key properties of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide?
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56804396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).