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

C27H33FN8O — CID 118396247

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

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 118396247) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
• PubChem CID: 118396247
• Molecular Formula: C27H33FN8O
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.28
• IUPAC Name: 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
• SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3ccc(F)c4c3CN(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1
• InChI: InChI=1S/C27H33FN8O/c1-17-14-34(10-11-35(17)26(37)16-36-19(3)31-18(2)32-36)25-7-6-24(28)22-8-9-33(15-23(22)25)21-12-29-27(30-13-21)20-4-5-20/h6-7,12-13,17,20H,4-5,8-11,14-16H2,1-3H3/t17-/m1/s1
• InChIKey: CTDIVNSMGUJRDO-QGZVFWFLSA-N
• XLogP: 3.00
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 118396247) is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3ccc(F)c4c3CN(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1.

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

The InChIKey is CTDIVNSMGUJRDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-17-14-34(10-11-35(17)26(37)16-36-19(3)31-18(2)32-36)25-7-6-24(28)22-8-9-33(15-23(22)25)21-12-29-27(30-13-21)20-4-5-20/h6-7,12-13,17,20H,4-5,8-11,14-16H2,1-3H3/t17-/m1/s1.

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

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 504.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 118396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).