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

C20H21N7O — CID 68562690

IUPACN-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(N)ccc4C3)n2)c1
InChIInChI=1S/C20H21N7O/c1-13(28)24-17-3-2-4-18(10-17)25-19-22-12-23-20(26-19)27-8-7-14-9-16(21)6-5-15(14)11-27/h2-6,9-10,12H,7-8,11,21H2,1H3,(H,24,28)(H,22,23,25,26)
InChIKeyOSRYITLDTAIMAS-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.72
Rot. Bonds4

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

N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68562690) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID68562690
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(N)ccc4C3)n2)c1
InChIInChI=1S/C20H21N7O/c1-13(28)24-17-3-2-4-18(10-17)25-19-22-12-23-20(26-19)27-8-7-14-9-16(21)6-5-15(14)11-27/h2-6,9-10,12H,7-8,11,21H2,1H3,(H,24,28)(H,22,23,25,26)
InChIKeyOSRYITLDTAIMAS-UHFFFAOYSA-N
XLogP2.72
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-(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
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
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
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
N-[3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45139121
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-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
N-[3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68522714

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68562690) is N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(N)ccc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is OSRYITLDTAIMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-13(28)24-17-3-2-4-18(10-17)25-19-22-12-23-20(26-19)27-8-7-14-9-16(21)6-5-15(14)11-27/h2-6,9-10,12H,7-8,11,21H2,1H3,(H,24,28)(H,22,23,25,26).
What are the key properties of N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 375.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68562690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).