1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C28H32N8O2 — CID 129021509

About 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 129021509) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 129021509
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: CCOc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)cn1
• InChI: InChI=1S/C28H32N8O2/c1-3-38-28-30-14-22(15-31-28)33-11-9-21-6-4-8-25(23(21)17-33)34-12-13-36(20(2)16-34)26(37)18-35-19-32-24-7-5-10-29-27(24)35/h4-8,10,14-15,19-20H,3,9,11-13,16-18H2,1-2H3
• InChIKey: VYSYKFPTVUUSSY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 129021509) is 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CCOc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)cn1.

What is the InChIKey of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is VYSYKFPTVUUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-3-38-28-30-14-22(15-31-28)33-11-9-21-6-4-8-25(23(21)17-33)34-12-13-36(20(2)16-34)26(37)18-35-19-32-24-7-5-10-29-27(24)35/h4-8,10,14-15,19-20H,3,9,11-13,16-18H2,1-2H3.

What are the key properties of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 512.62 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 129021509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).