3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C89H79Cl6F3N14O5 — CID 157160760

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 157160760) has the molecular formula C89H79Cl6F3N14O5 and a molecular weight of 1694.42 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-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-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 157160760
• Molecular Formula: C89H79Cl6F3N14O5
• Molecular Weight: 1694.42 g/mol
• Exact Mass: 1690.44
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C32H28Cl2F3N5O.C29H25Cl3N4O2.C28H26ClN5O2/c1-19-3-4-21(13-20(19)6-8-25-26-16-29(34)28(33)14-23(26)17-39-30(25)38)31(43)40-24-7-5-22(27(15-24)32(35,36)37)18-42-11-9-41(2)10-12-42;1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33;1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30/h3-5,7,13-17H,9-12,18H2,1-2H3,(H2,38,39)(H,40,43);4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37);4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35)
• InChIKey: AMIPFYOQRDIWBI-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 248.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.42
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-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-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 157160760) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-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-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-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-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is AMIPFYOQRDIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O.C29H25Cl3N4O2.C28H26ClN5O2/c1-19-3-4-21(13-20(19)6-8-25-26-16-29(34)28(33)14-23(26)17-39-30(25)38)31(43)40-24-7-5-22(27(15-24)32(35,36)37)18-42-11-9-41(2)10-12-42;1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33;1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30/h3-5,7,13-17H,9-12,18H2,1-2H3,(H2,38,39)(H,40,43);4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37);4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1694.42 g/mol, XLogP of 18.29, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).