4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C122H119ClF9N25O9 — CID 160570880

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 160570880) has the molecular formula C122H119ClF9N25O9 and a molecular weight of 2285.89 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 160570880
• Molecular Formula: C122H119ClF9N25O9
• Molecular Weight: 2285.89 g/mol
• Exact Mass: 2283.92
• IUPAC Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)nc4)ccc3C)c2cc1OC.COc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2c1ncn2C.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C33H32F3N5O3.C31H28ClF3N6O.C29H29F3N8O.C29H30N6O4/c1-21-5-6-23(15-22(21)8-10-28-26-17-30(43-3)31(44-4)18-29(26)38-20-37-28)32(42)39-25-9-7-24(27(16-25)33(34,35)36)19-41-13-11-40(2)12-14-41;1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-4-5-20(14-19(18)7-9-24-25-26(37-28(33)36-24)39(3)17-34-25)27(41)35-22-8-6-21(23(15-22)29(30,31)32)16-40-12-10-38(2)11-13-40;1-18-6-7-20(28(36)32-21-9-11-27(31-17-21)39-13-12-35(2)3)14-19(18)8-10-23-22-15-25(37-4)26(38-5)16-24(22)34-29(30)33-23/h5-7,9,15-18,20H,11-14,19H2,1-4H3,(H,39,42);3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);4-6,8,14-15,17H,10-13,16H2,1-3H3,(H,35,41)(H2,33,36,37);6-7,9,11,14-17H,12-13H2,1-5H3,(H,32,36)(H2,30,33,34)
• InChIKey: RANMWUXODPVZEM-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 397.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.89
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 160570880) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)nc4)ccc3C)c2cc1OC.COc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2c1ncn2C.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RANMWUXODPVZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3.C31H28ClF3N6O.C29H29F3N8O.C29H30N6O4/c1-21-5-6-23(15-22(21)8-10-28-26-17-30(43-3)31(44-4)18-29(26)38-20-37-28)32(42)39-25-9-7-24(27(16-25)33(34,35)36)19-41-13-11-40(2)12-14-41;1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-4-5-20(14-19(18)7-9-24-25-26(37-28(33)36-24)39(3)17-34-25)27(41)35-22-8-6-21(23(15-22)29(30,31)32)16-40-12-10-38(2)11-13-40;1-18-6-7-20(28(36)32-21-9-11-27(31-17-21)39-13-12-35(2)3)14-19(18)8-10-23-22-15-25(37-4)26(38-5)16-24(22)34-29(30)33-23/h5-7,9,15-18,20H,11-14,19H2,1-4H3,(H,39,42);3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);4-6,8,14-15,17H,10-13,16H2,1-3H3,(H,35,41)(H2,33,36,37);6-7,9,11,14-17H,12-13H2,1-5H3,(H,32,36)(H2,30,33,34).

What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2285.89 g/mol, XLogP of 18.16, 22 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160570880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).