N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

C21H21FN6O — CID 45138544

IUPACN-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1C
InChIInChI=1S/C21H21FN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-10-17(22)7-6-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyLLKUTYIPRFMZKJ-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.58
Rot. Bonds4

About N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 45138544) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID45138544
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC NameN-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1C
InChIInChI=1S/C21H21FN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-10-17(22)7-6-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyLLKUTYIPRFMZKJ-UHFFFAOYSA-N
XLogP3.58
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide 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

N-[3-[[4-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45136898
N-[2-methyl-3-[[4-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362171
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 53362922
N-[3-[[4-(4-benzylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53363032
N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-methylamino]phenyl]acetamide
CID 53362970
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide
CID 53363026
N-[3-[(4-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 53363028
N-[3-[[4-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53363029
3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312594

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 45138544) is N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1C.
What is the InChIKey of N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is LLKUTYIPRFMZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-10-17(22)7-6-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27).
What are the key properties of N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 392.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 45138544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).