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

C22H21BrN6O — CID 45138398

IUPACN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1)C1CC1
InChIInChI=1S/C22H21BrN6O/c23-17-7-6-16-12-29(9-8-15(16)10-17)22-25-13-24-21(28-22)27-19-3-1-2-18(11-19)26-20(30)14-4-5-14/h1-3,6-7,10-11,13-14H,4-5,8-9,12H2,(H,26,30)(H,24,25,27,28)
InChIKeyDSSQIVBPRPZVTM-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.29
Rot. Bonds5

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

N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 45138398) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID45138398
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1)C1CC1
InChIInChI=1S/C22H21BrN6O/c23-17-7-6-16-12-29(9-8-15(16)10-17)22-25-13-24-21(28-22)27-19-3-1-2-18(11-19)26-20(30)14-4-5-14/h1-3,6-7,10-11,13-14H,4-5,8-9,12H2,(H,26,30)(H,24,25,27,28)
InChIKeyDSSQIVBPRPZVTM-UHFFFAOYSA-N
XLogP4.29
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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
(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
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
methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 45138834
N-[3-[[4-(6-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564078

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]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide (CID 45138398) is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1)C1CC1.
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]cyclopropanecarboxamide?
The InChIKey is DSSQIVBPRPZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O/c23-17-7-6-16-12-29(9-8-15(16)10-17)22-25-13-24-21(28-22)27-19-3-1-2-18(11-19)26-20(30)14-4-5-14/h1-3,6-7,10-11,13-14H,4-5,8-9,12H2,(H,26,30)(H,24,25,27,28).
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]cyclopropanecarboxamide?
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 465.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]cyclopropanecarboxamide is sourced from PubChem (CID 45138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).