3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C91H79ClF9N19O5 — CID 158102543

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158102543) has the molecular formula C91H79ClF9N19O5 and a molecular weight of 1725.20 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158102543
• Molecular Formula: C91H79ClF9N19O5
• Molecular Weight: 1725.20 g/mol
• Exact Mass: 1723.61
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1nc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2nc1OC.Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2nccnc12
• InChI: InChI=1S/C32H32F3N7O3.C30H28F3N7O.C29H19ClF3N5O/c1-19-5-6-21(15-20(19)8-10-24-27-26(17-37-28(24)36)39-30(44-3)31(40-27)45-4)29(43)38-23-9-7-22(25(16-23)32(33,34)35)18-42-13-11-41(2)12-14-42;1-19-3-4-21(15-20(19)6-8-24-27-26(17-37-28(24)34)35-9-10-36-27)29(41)38-23-7-5-22(25(16-23)30(31,32)33)18-40-13-11-39(2)12-14-40;1-17-2-3-19(12-18(17)5-8-23-24-13-21(30)6-4-20(24)15-36-27(23)34)28(39)37-22-7-9-26(38-11-10-35-16-38)25(14-22)29(31,32)33/h5-7,9,15-17H,11-14,18H2,1-4H3,(H2,36,37)(H,38,43);3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,37)(H,38,41);2-4,6-7,9-16H,1H3,(H2,34,36)(H,37,39)
• InChIKey: FPLASFSJKHNVKT-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 304.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.20
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158102543) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1nc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2nc1OC.Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2nccnc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FPLASFSJKHNVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3.C30H28F3N7O.C29H19ClF3N5O/c1-19-5-6-21(15-20(19)8-10-24-27-26(17-37-28(24)36)39-30(44-3)31(40-27)45-4)29(43)38-23-9-7-22(25(16-23)32(33,34)35)18-42-13-11-41(2)12-14-42;1-19-3-4-21(15-20(19)6-8-24-27-26(17-37-28(24)34)35-9-10-36-27)29(41)38-23-7-5-22(25(16-23)30(31,32)33)18-40-13-11-39(2)12-14-40;1-17-2-3-19(12-18(17)5-8-23-24-13-21(30)6-4-20(24)15-36-27(23)34)28(39)37-22-7-9-26(38-11-10-35-16-38)25(14-22)29(31,32)33/h5-7,9,15-17H,11-14,18H2,1-4H3,(H2,36,37)(H,38,43);3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,37)(H,38,41);2-4,6-7,9-16H,1H3,(H2,34,36)(H,37,39).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1725.20 g/mol, XLogP of 15.32, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158102543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).