2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine

C34H33F3N6O — CID 159047194

About 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine

2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine (PubChem CID 159047194) has the molecular formula C34H33F3N6O and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine
• PubChem CID: 159047194
• Molecular Formula: C34H33F3N6O
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.27
• IUPAC Name: 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12
• InChI: InChI=1S/C34H33F3N6O/c1-22-7-9-25(19-24(22)11-12-26-20-40-32(41-33(38)39)29-6-4-3-5-28(26)29)31(44)18-23-8-10-27(30(17-23)34(35,36)37)21-43-15-13-42(2)14-16-43/h3-10,17,19-20H,13-16,18,21H2,1-2H3,(H4,38,39,40,41)
• InChIKey: DXEQLPOKZAWTNO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 100.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine?

The IUPAC name of 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine (CID 159047194) is 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine.

What is the SMILES notation for 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine?

The canonical SMILES for 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.

What is the InChIKey of 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine?

The InChIKey is DXEQLPOKZAWTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O/c1-22-7-9-25(19-24(22)11-12-26-20-40-32(41-33(38)39)29-6-4-3-5-28(26)29)31(44)18-23-8-10-27(30(17-23)34(35,36)37)21-43-15-13-42(2)14-16-43/h3-10,17,19-20H,13-16,18,21H2,1-2H3,(H4,38,39,40,41).

What are the key properties of 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine?

2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine has a molecular weight of 598.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 159047194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).