2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C27H34FN7O2 — CID 118396138

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396138) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118396138
• Molecular Formula: C27H34FN7O2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CCOc1ncc(N2CCc3c(F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C27H34FN7O2/c1-5-37-27-29-13-21(14-30-27)32-9-8-22-23(16-32)25(7-6-24(22)28)33-10-11-34(20(4)15-33)26(36)17-35-19(3)12-18(2)31-35/h6-7,12-14,20H,5,8-11,15-17H2,1-4H3/t20-/m1/s1
• InChIKey: XCJSPLOZSYCYJH-HXUWFJFHSA-N
• XLogP: 3.13
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396138) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is CCOc1ncc(N2CCc3c(F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@H](C)C4)c3C2)cn1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is XCJSPLOZSYCYJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-5-37-27-29-13-21(14-30-27)32-9-8-22-23(16-32)25(7-6-24(22)28)33-10-11-34(20(4)15-33)26(36)17-35-19(3)12-18(2)31-35/h6-7,12-14,20H,5,8-11,15-17H2,1-4H3/t20-/m1/s1.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 507.61 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).