2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

C29H32F3N5O — CID 157144355

About 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 157144355) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
• PubChem CID: 157144355
• Molecular Formula: C29H32F3N5O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.26
• IUPAC Name: 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
• SMILES: CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C29H32F3N5O/c1-20-16-37(26-14-33-19-34-15-26)18-24-13-23(3-4-27(20)24)28(38)12-21-9-22(11-25(10-21)29(30,31)32)17-36-7-5-35(2)6-8-36/h3-4,9-11,13-15,19-20H,5-8,12,16-18H2,1-2H3
• InChIKey: AKNSUJCNZCFSMN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?

The IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 157144355) is 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

What is the SMILES notation for 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?

The canonical SMILES for 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.

What is the InChIKey of 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?

The InChIKey is AKNSUJCNZCFSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-20-16-37(26-14-33-19-34-15-26)18-24-13-23(3-4-27(20)24)28(38)12-21-9-22(11-25(10-21)29(30,31)32)17-36-7-5-35(2)6-8-36/h3-4,9-11,13-15,19-20H,5-8,12,16-18H2,1-2H3.

What are the key properties of 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?

2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 523.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 157144355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).