2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C28H25FN6O2 — CID 159454128

About 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 159454128) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 159454128
• Molecular Formula: C28H25FN6O2
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
• InChI: InChI=1S/C28H25FN6O2/c1-34-14-16(13-31-34)9-26-32-23(12-25(30)33-26)20-3-2-4-24(21(20)15-36)35-8-7-18-10-19(17-5-6-17)11-22(29)27(18)28(35)37/h2-4,7-8,10-14,17,36H,5-6,9,15H2,1H3,(H2,30,32,33)
• InChIKey: VONACJQRPQMZIM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 159454128) is 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.

What is the InChIKey of 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is VONACJQRPQMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-34-14-16(13-31-34)9-26-32-23(12-25(30)33-26)20-3-2-4-24(21(20)15-36)35-8-7-18-10-19(17-5-6-17)11-22(29)27(18)28(35)37/h2-4,7-8,10-14,17,36H,5-6,9,15H2,1H3,(H2,30,32,33).

What are the key properties of 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 496.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 159454128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).