3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C98H96F9N17O5 — CID 159931118

About 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159931118) has the molecular formula C98H96F9N17O5 and a molecular weight of 1762.94 g/mol. Its IUPAC name is 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159931118
• Molecular Formula: C98H96F9N17O5
• Molecular Weight: 1762.94 g/mol
• Exact Mass: 1761.76
• IUPAC Name: 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc(OC)c2cnc(N)c(C#Cc3cc(C(=O)Nc4cc(C(F)(F)F)c(CN5CCN(C)CC5)cn4)ccc3C)c2c1.Cc1cc(C)c2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cnccc12
• InChI: InChI=1S/C34H34F3N5O.C33H33F3N6O3.C31H29F3N6O/c1-21-15-23(3)30-19-39-32(38)28(29(30)16-21)10-8-24-17-25(6-5-22(24)2)33(43)40-27-9-7-26(31(18-27)34(35,36)37)20-42-13-11-41(4)12-14-42;1-20-5-6-22(13-21(20)7-8-25-26-14-24(44-3)15-29(45-4)27(26)18-39-31(25)37)32(43)40-30-16-28(33(34,35)36)23(17-38-30)19-42-11-9-41(2)10-12-42;1-20-3-4-22(15-21(20)6-8-27-26-9-10-36-17-24(26)18-37-29(27)35)30(41)38-25-7-5-23(28(16-25)31(32,33)34)19-40-13-11-39(2)12-14-40/h5-7,9,15-19H,11-14,20H2,1-4H3,(H2,38,39)(H,40,43);5-6,13-18H,9-12,19H2,1-4H3,(H2,37,39)(H,38,40,43);3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H2,35,37)(H,38,41)
• InChIKey: NZQMWOFYDNAXJR-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 267.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.94
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159931118) is 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc(OC)c2cnc(N)c(C#Cc3cc(C(=O)Nc4cc(C(F)(F)F)c(CN5CCN(C)CC5)cn4)ccc3C)c2c1.Cc1cc(C)c2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cnccc12.

What is the InChIKey of 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NZQMWOFYDNAXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O.C33H33F3N6O3.C31H29F3N6O/c1-21-15-23(3)30-19-39-32(38)28(29(30)16-21)10-8-24-17-25(6-5-22(24)2)33(43)40-27-9-7-26(31(18-27)34(35,36)37)20-42-13-11-41(4)12-14-42;1-20-5-6-22(13-21(20)7-8-25-26-14-24(44-3)15-29(45-4)27(26)18-39-31(25)37)32(43)40-30-16-28(33(34,35)36)23(17-38-30)19-42-11-9-41(2)10-12-42;1-20-3-4-22(15-21(20)6-8-27-26-9-10-36-17-24(26)18-37-29(27)35)30(41)38-25-7-5-23(28(16-25)31(32,33)34)19-40-13-11-39(2)12-14-40/h5-7,9,15-19H,11-14,20H2,1-4H3,(H2,38,39)(H,40,43);5-6,13-18H,9-12,19H2,1-4H3,(H2,37,39)(H,38,40,43);3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H2,35,37)(H,38,41).

What are the key properties of 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1762.94 g/mol, XLogP of 16.06, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159931118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).