3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one

C23H28N6O — CID 167554786

About 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one (PubChem CID 167554786) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
• PubChem CID: 167554786
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
• SMILES: CN1CCC(CNc2cncc(C(=O)CCc3ccc4c(N)nccc4c3)n2)CC1
• InChI: InChI=1S/C23H28N6O/c1-29-10-7-17(8-11-29)13-27-22-15-25-14-20(28-22)21(30)5-3-16-2-4-19-18(12-16)6-9-26-23(19)24/h2,4,6,9,12,14-15,17H,3,5,7-8,10-11,13H2,1H3,(H2,24,26)(H,27,28)
• InChIKey: RICBAZFAKCMWPT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one (CID 167554786) is 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one is CN1CCC(CNc2cncc(C(=O)CCc3ccc4c(N)nccc4c3)n2)CC1.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one?

The InChIKey is RICBAZFAKCMWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-29-10-7-17(8-11-29)13-27-22-15-25-14-20(28-22)21(30)5-3-16-2-4-19-18(12-16)6-9-26-23(19)24/h2,4,6,9,12,14-15,17H,3,5,7-8,10-11,13H2,1H3,(H2,24,26)(H,27,28).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one?

3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one has a molecular weight of 404.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one is sourced from PubChem (CID 167554786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).