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

C20H19FN6O — CID 121312594

IUPAC3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1
InChIInChI=1S/C20H19FN6O/c1-22-18(28)14-3-2-4-17(10-14)25-19-23-12-24-20(26-19)27-8-7-13-9-16(21)6-5-15(13)11-27/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyWMAWJHOCTZURFY-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.68
Rot. Bonds4

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

3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312594) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312594
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1
InChIInChI=1S/C20H19FN6O/c1-22-18(28)14-3-2-4-17(10-14)25-19-23-12-24-20(26-19)27-8-7-13-9-16(21)6-5-15(13)11-27/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyWMAWJHOCTZURFY-UHFFFAOYSA-N
XLogP2.68
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312594) is 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(F)ccc4C3)n2)c1.
What is the InChIKey of 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is WMAWJHOCTZURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-22-18(28)14-3-2-4-17(10-14)25-19-23-12-24-20(26-19)27-8-7-13-9-16(21)6-5-15(13)11-27/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 378.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).