N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide

C21H21BrN6O3S — CID 45138543

IUPACN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C21H21BrN6O3S/c1-32(30,31)12-19(29)25-17-3-2-4-18(10-17)26-20-23-13-24-21(27-20)28-8-7-14-9-16(22)6-5-15(14)11-28/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,25,29)(H,23,24,26,27)
InChIKeyJCHSPHRUHWNJDG-UHFFFAOYSA-N
MW517.41 g/mol
LogP2.92
Rot. Bonds6

About N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide

N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide (PubChem CID 45138543) has the molecular formula C21H21BrN6O3S and a molecular weight of 517.41 g/mol. Its IUPAC name is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
PubChem CID45138543
Molecular FormulaC21H21BrN6O3S
Molecular Weight517.41 g/mol
Exact Mass516.06
IUPAC NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C21H21BrN6O3S/c1-32(30,31)12-19(29)25-17-3-2-4-18(10-17)26-20-23-13-24-21(27-20)28-8-7-14-9-16(22)6-5-15(14)11-28/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,25,29)(H,23,24,26,27)
InChIKeyJCHSPHRUHWNJDG-UHFFFAOYSA-N
XLogP2.92
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
CID 68561763
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
CID 45138398
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68565985
N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 154065932
N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564241
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
CID 68563823
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
N-[3-[[4-(6-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564078
(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
CID 68566698

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide (CID 45138543) is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide?
The InChIKey is JCHSPHRUHWNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O3S/c1-32(30,31)12-19(29)25-17-3-2-4-18(10-17)26-20-23-13-24-21(27-20)28-8-7-14-9-16(22)6-5-15(14)11-28/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,25,29)(H,23,24,26,27).
What are the key properties of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide?
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide has a molecular weight of 517.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 45138543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).