2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

C28H27FN6O2 — CID 159473143

IUPAC2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCn1ccc(Cc2nc(N)nc(-c3cccc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)n2)c1
InChIInChI=1S/C28H27FN6O2/c1-34-9-7-16(14-34)11-24-31-26(33-28(30)32-24)20-3-2-4-23(21(20)15-36)35-10-8-18-12-19(17-5-6-17)13-22(29)25(18)27(35)37/h2-4,7,9,12-14,17,36H,5-6,8,10-11,15H2,1H3,(H2,30,31,32,33)
InChIKeyLWAWNLXJXWTQOV-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 159473143) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID159473143
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCn1ccc(Cc2nc(N)nc(-c3cccc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)n2)c1
InChIInChI=1S/C28H27FN6O2/c1-34-9-7-16(14-34)11-24-31-26(33-28(30)32-24)20-3-2-4-23(21(20)15-36)35-10-8-18-12-19(17-5-6-17)13-22(29)25(18)27(35)37/h2-4,7,9,12-14,17,36H,5-6,8,10-11,15H2,1H3,(H2,30,31,32,33)
InChIKeyLWAWNLXJXWTQOV-UHFFFAOYSA-N
XLogP3.76
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (CID 159473143) is 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is Cn1ccc(Cc2nc(N)nc(-c3cccc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)n2)c1.
What is the InChIKey of 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is LWAWNLXJXWTQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-34-9-7-16(14-34)11-24-31-26(33-28(30)32-24)20-3-2-4-23(21(20)15-36)35-10-8-18-12-19(17-5-6-17)13-22(29)25(18)27(35)37/h2-4,7,9,12-14,17,36H,5-6,8,10-11,15H2,1H3,(H2,30,31,32,33).
What are the key properties of 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 498.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-[(1-methylpyrrol-3-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 159473143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).