3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C21H19N7O — CID 121312696

IUPAC3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4c(C#N)cccc4C3)n2)c1
InChIInChI=1S/C21H19N7O/c1-23-19(29)14-4-3-7-17(10-14)26-20-24-13-25-21(27-20)28-9-8-18-15(11-22)5-2-6-16(18)12-28/h2-7,10,13H,8-9,12H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyXGVFUPJPNQRZKN-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312696) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312696
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4c(C#N)cccc4C3)n2)c1
InChIInChI=1S/C21H19N7O/c1-23-19(29)14-4-3-7-17(10-14)26-20-24-13-25-21(27-20)28-9-8-18-15(11-22)5-2-6-16(18)12-28/h2-7,10,13H,8-9,12H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyXGVFUPJPNQRZKN-UHFFFAOYSA-N
XLogP2.41
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312696) is 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(C#N)cccc4C3)n2)c1.
What is the InChIKey of 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is XGVFUPJPNQRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-23-19(29)14-4-3-7-17(10-14)26-20-24-13-25-21(27-20)28-9-8-18-15(11-22)5-2-6-16(18)12-28/h2-7,10,13H,8-9,12H2,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 385.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).