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

C27H30N8O2 — CID 118396222

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

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396222) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118396222
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: COc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C27H30N8O2/c1-19-15-33(11-12-35(19)25(36)17-34-18-31-23-6-4-9-28-26(23)34)24-7-3-5-20-8-10-32(16-22(20)24)21-13-29-27(37-2)30-14-21/h3-7,9,13-14,18-19H,8,10-12,15-17H2,1-2H3/t19-/m1/s1
• InChIKey: LODSGWCJOOVJQA-LJQANCHMSA-N
• XLogP: 2.53
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396222) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

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

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is COc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1.

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

The InChIKey is LODSGWCJOOVJQA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-19-15-33(11-12-35(19)25(36)17-34-18-31-23-6-4-9-28-26(23)34)24-7-3-5-20-8-10-32(16-22(20)24)21-13-29-27(37-2)30-14-21/h3-7,9,13-14,18-19H,8,10-12,15-17H2,1-2H3/t19-/m1/s1.

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

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 498.59 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).