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

C24H21BrN6OS — CID 68561763

IUPACN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C24H21BrN6OS/c25-18-7-6-17-14-31(9-8-16(17)11-18)24-27-15-26-23(30-24)29-20-4-1-3-19(12-20)28-22(32)13-21-5-2-10-33-21/h1-7,10-12,15H,8-9,13-14H2,(H,28,32)(H,26,27,29,30)
InChIKeyRFSSRNPAFCNAOQ-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.18
Rot. Bonds6

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

N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 68561763) has the molecular formula C24H21BrN6OS and a molecular weight of 521.44 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-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
PubChem CID68561763
Molecular FormulaC24H21BrN6OS
Molecular Weight521.44 g/mol
Exact Mass520.07
IUPAC NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C24H21BrN6OS/c25-18-7-6-17-14-31(9-8-16(17)11-18)24-27-15-26-23(30-24)29-20-4-1-3-19(12-20)28-22(32)13-21-5-2-10-33-21/h1-7,10-12,15H,8-9,13-14H2,(H,28,32)(H,26,27,29,30)
InChIKeyRFSSRNPAFCNAOQ-UHFFFAOYSA-N
XLogP5.18
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide with MolForge

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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-methylsulfonylacetamide
CID 45138543
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-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
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-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564241
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-(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
methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 45138834

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-thiophen-2-ylacetamide?
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-thiophen-2-ylacetamide (CID 68561763) is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide.
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-thiophen-2-ylacetamide?
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-thiophen-2-ylacetamide is O=C(Cc1cccs1)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-thiophen-2-ylacetamide?
The InChIKey is RFSSRNPAFCNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6OS/c25-18-7-6-17-14-31(9-8-16(17)11-18)24-27-15-26-23(30-24)29-20-4-1-3-19(12-20)28-22(32)13-21-5-2-10-33-21/h1-7,10-12,15H,8-9,13-14H2,(H,28,32)(H,26,27,29,30).
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-thiophen-2-ylacetamide?
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 521.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-thiophen-2-ylacetamide is sourced from PubChem (CID 68561763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).