N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea

C89H83F6N15O5S — CID 159047191

About N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea

N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea (PubChem CID 159047191) has the molecular formula C89H83F6N15O5S and a molecular weight of 1588.80 g/mol. Its IUPAC name is N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea.

Molecular Properties

• Compound Name: N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea
• PubChem CID: 159047191
• Molecular Formula: C89H83F6N15O5S
• Molecular Weight: 1588.80 g/mol
• Exact Mass: 1587.63
• IUPAC Name: N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=NO)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.Cc1cnc(CC(=O)c2ccc(C)c(C#Cc3cncc4c(NC(N)=O)cccc34)c2)s1
• InChI: InChI=1S/C34H33F3N6O.C30H30F3N5O2.C25H20N4O2S/c1-22-7-9-25(19-24(22)11-12-26-20-40-32(41-33(38)39)29-6-4-3-5-28(26)29)31(44)18-23-8-10-27(30(17-23)34(35,36)37)21-43-15-13-42(2)14-16-43;1-20-3-7-24(17-23(20)8-4-21-6-10-27(35-18-21)29(34)36-40)28(39)16-22-5-9-25(26(15-22)30(31,32)33)19-38-13-11-37(2)12-14-38;1-15-6-7-18(23(30)11-24-28-12-16(2)32-24)10-17(15)8-9-19-13-27-14-21-20(19)4-3-5-22(21)29-25(26)31/h3-10,17,19-20H,13-16,18,21H2,1-2H3,(H4,38,39,40,41);3,5-7,9-10,15,17-18,40H,11-14,16,19H2,1-2H3,(H2,34,36);3-7,10,12-14H,11H2,1-2H3,(H3,26,29,31)
• InChIKey: JWUOAIKSHCTDFG-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 293.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.80
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea?

The IUPAC name of N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea (CID 159047191) is N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea.

What is the SMILES notation for N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea?

The canonical SMILES for N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=NO)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.Cc1cnc(CC(=O)c2ccc(C)c(C#Cc3cncc4c(NC(N)=O)cccc34)c2)s1.

What is the InChIKey of N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea?

The InChIKey is JWUOAIKSHCTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O.C30H30F3N5O2.C25H20N4O2S/c1-22-7-9-25(19-24(22)11-12-26-20-40-32(41-33(38)39)29-6-4-3-5-28(26)29)31(44)18-23-8-10-27(30(17-23)34(35,36)37)21-43-15-13-42(2)14-16-43;1-20-3-7-24(17-23(20)8-4-21-6-10-27(35-18-21)29(34)36-40)28(39)16-22-5-9-25(26(15-22)30(31,32)33)19-38-13-11-37(2)12-14-38;1-15-6-7-18(23(30)11-24-28-12-16(2)32-24)10-17(15)8-9-19-13-27-14-21-20(19)4-3-5-22(21)29-25(26)31/h3-10,17,19-20H,13-16,18,21H2,1-2H3,(H4,38,39,40,41);3,5-7,9-10,15,17-18,40H,11-14,16,19H2,1-2H3,(H2,34,36);3-7,10,12-14H,11H2,1-2H3,(H3,26,29,31).

What are the key properties of N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea?

N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea has a molecular weight of 1588.80 g/mol, XLogP of 13.74, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea is sourced from PubChem (CID 159047191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).