2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

C31H37N7O — CID 148639334

About 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 148639334) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
• PubChem CID: 148639334
• Molecular Formula: C31H37N7O
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
• SMILES: CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)CC1
• InChI: InChI=1S/C31H37N7O/c1-21(2)37-10-12-38(13-11-37)30-16-23(8-9-33-30)28(39)17-26-15-25-14-22(6-7-24(25)18-34-26)27-19-32-20-29(35-27)36-31(3,4)5/h6-9,14-16,18-21H,10-13,17H2,1-5H3,(H,35,36)
• InChIKey: NJRZIXWUUGTFII-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The IUPAC name of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 148639334) is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The canonical SMILES for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)CC1.

What is the InChIKey of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The InChIKey is NJRZIXWUUGTFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O/c1-21(2)37-10-12-38(13-11-37)30-16-23(8-9-33-30)28(39)17-26-15-25-14-22(6-7-24(25)18-34-26)27-19-32-20-29(35-27)36-31(3,4)5/h6-9,14-16,18-21H,10-13,17H2,1-5H3,(H,35,36).

What are the key properties of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 523.69 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 148639334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).