6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C28H28N8O2 — CID 59151189

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59151189) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59151189
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccn(C)n4)c4nccn4n3)c1CO)C2=O
• InChI: InChI=1S/C28H28N8O2/c1-33(2)19-7-8-20-18(15-19)9-13-35(28(20)38)25-6-4-5-21(22(25)17-37)23-16-24(27-29-11-14-36(27)31-23)30-26-10-12-34(3)32-26/h4-8,10-12,14-16,37H,9,13,17H2,1-3H3,(H,30,32)
• InChIKey: RANZOTKQGZOVQN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 103.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59151189) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccn(C)n4)c4nccn4n3)c1CO)C2=O.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is RANZOTKQGZOVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-33(2)19-7-8-20-18(15-19)9-13-35(28(20)38)25-6-4-5-21(22(25)17-37)23-16-24(27-29-11-14-36(27)31-23)30-26-10-12-34(3)32-26/h4-8,10-12,14-16,37H,9,13,17H2,1-3H3,(H,30,32).

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 508.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59151189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).