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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C124H114Cl4F10N20O9 — CID 162095465

About 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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162095465) has the molecular formula C124H114Cl4F10N20O9 and a molecular weight of 2360.20 g/mol. Its IUPAC name is 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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162095465
• Molecular Formula: C124H114Cl4F10N20O9
• Molecular Weight: 2360.20 g/mol
• Exact Mass: 2356.77
• IUPAC Name: 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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12
• InChI: InChI=1S/C33H30Cl2F3N5O2.C32H29F4N5O.C31H29ClF3N5O4.C28H26ClN5O2/c1-20-3-4-22(15-21(20)5-7-25-26-18-29(35)28(34)16-23(26)19-40-31(25)39)32(44)41-24-6-8-30(27(17-24)33(36,37)38)45-14-13-43-11-9-42(2)10-12-43;1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-17-6-7-19(29(41)37-20-13-22(31(33,34)35)28(23(32)14-20)44-11-10-40(2)3)12-18(17)8-9-24-21-15-26(42-4)27(43-5)16-25(21)39-30(36)38-24;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/h3-4,6,8,15-19H,9-14H2,1-2H3,(H2,39,40)(H,41,44);3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);6-7,12-16H,10-11H2,1-5H3,(H,37,41)(H2,36,38,39);4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35)
• InChIKey: ZEEPJWNAYMGCLZ-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 363.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.20
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 162095465) is 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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(OCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12.

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

The InChIKey is ZEEPJWNAYMGCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N5O2.C32H29F4N5O.C31H29ClF3N5O4.C28H26ClN5O2/c1-20-3-4-22(15-21(20)5-7-25-26-18-29(35)28(34)16-23(26)19-40-31(25)39)32(44)41-24-6-8-30(27(17-24)33(36,37)38)45-14-13-43-11-9-42(2)10-12-43;1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-17-6-7-19(29(41)37-20-13-22(31(33,34)35)28(23(32)14-20)44-11-10-40(2)3)12-18(17)8-9-24-21-15-26(42-4)27(43-5)16-25(21)39-30(36)38-24;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/h3-4,6,8,15-19H,9-14H2,1-2H3,(H2,39,40)(H,41,44);3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);6-7,12-16H,10-11H2,1-5H3,(H,37,41)(H2,36,38,39);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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2360.20 g/mol, XLogP of 22.98, 24 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162095465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).