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

C30H34F3N5O — CID 158224525

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

2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 158224525) has the molecular formula C30H34F3N5O and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
• PubChem CID: 158224525
• Molecular Formula: C30H34F3N5O
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-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(CCN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C30H34F3N5O/c1-21-18-38(27-16-34-20-35-17-27)19-25-15-24(3-4-28(21)25)29(39)14-23-11-22(12-26(13-23)30(31,32)33)5-6-37-9-7-36(2)8-10-37/h3-4,11-13,15-17,20-21H,5-10,14,18-19H2,1-2H3
• InChIKey: GDQGUJMSJGPETI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 158224525) is 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?

The canonical SMILES for 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-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(CCN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.

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

The InChIKey is GDQGUJMSJGPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O/c1-21-18-38(27-16-34-20-35-17-27)19-25-15-24(3-4-28(21)25)29(39)14-23-11-22(12-26(13-23)30(31,32)33)5-6-37-9-7-36(2)8-10-37/h3-4,11-13,15-17,20-21H,5-10,14,18-19H2,1-2H3.

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

2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 537.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 158224525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).