3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C105H104F9N17O7 — CID 158038877

IUPAC3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1nc(N)c(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccccc12.COc1cc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c(N)ncc2c(OC)c1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(-c3ccn(C)n3)cccc12
InChIInChI=1S/C36H34F3N7O.C35H36F3N5O4.C34H34F3N5O2/c1-23-7-8-25(35(47)42-27-11-9-26(32(20-27)36(37,38)39)22-46-17-15-44(2)16-18-46)19-24(23)10-12-30-28-5-4-6-29(31(28)21-41-34(30)40)33-13-14-45(3)43-33;1-21-6-7-23(34(44)41-25-10-8-24(29(17-25)35(36,37)38)20-43-14-12-42(2)13-15-43)16-22(21)9-11-26-27-18-30(45-3)32(47-5)31(46-4)28(27)19-40-33(26)39;1-4-44-33-29-8-6-5-7-27(29)28(31(38)40-33)14-12-23-19-24(10-9-22(23)2)32(43)39-26-13-11-25(30(20-26)34(35,36)37)21-42-17-15-41(3)16-18-42/h4-9,11,13-14,19-21H,15-18,22H2,1-3H3,(H2,40,41)(H,42,47);6-8,10,16-19H,12-15,20H2,1-5H3,(H2,39,40)(H,41,44);5-11,13,19-20H,4,15-18,21H2,1-3H3,(H2,38,40)(H,39,43)
InChIKeyFICHZEHQHFTBSP-UHFFFAOYSA-N
MW1887.08 g/mol
LogP17.46
Rot. Bonds18

About 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158038877) has the molecular formula C105H104F9N17O7 and a molecular weight of 1887.08 g/mol. Its IUPAC name is 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID158038877
Molecular FormulaC105H104F9N17O7
Molecular Weight1887.08 g/mol
Exact Mass1885.82
IUPAC Name3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1nc(N)c(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccccc12.COc1cc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c(N)ncc2c(OC)c1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(-c3ccn(C)n3)cccc12
InChIInChI=1S/C36H34F3N7O.C35H36F3N5O4.C34H34F3N5O2/c1-23-7-8-25(35(47)42-27-11-9-26(32(20-27)36(37,38)39)22-46-17-15-44(2)16-18-46)19-24(23)10-12-30-28-5-4-6-29(31(28)21-41-34(30)40)33-13-14-45(3)43-33;1-21-6-7-23(34(44)41-25-10-8-24(29(17-25)35(36,37)38)20-43-14-12-42(2)13-15-43)16-22(21)9-11-26-27-18-30(45-3)32(47-5)31(46-4)28(27)19-40-33(26)39;1-4-44-33-29-8-6-5-7-27(29)28(31(38)40-33)14-12-23-19-24(10-9-22(23)2)32(43)39-26-13-11-25(30(20-26)34(35,36)37)21-42-17-15-41(3)16-18-42/h4-9,11,13-14,19-21H,15-18,22H2,1-3H3,(H2,40,41)(H,42,47);6-8,10,16-19H,12-15,20H2,1-5H3,(H2,39,40)(H,41,44);5-11,13,19-20H,4,15-18,21H2,1-3H3,(H2,38,40)(H,39,43)
InChIKeyFICHZEHQHFTBSP-UHFFFAOYSA-N
XLogP17.46
TPSA278.21 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.08
LogP ≤ 517.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276618
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 134277059
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291085
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(5-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 157517991
3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 158401841
3-[2-(3-amino-6,8-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-2-pyridinyl]benzamide;3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 159931118
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 162006146
(2R)-2-amino-N-[4-[4-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]phenyl]phenyl]propanamide;5-(1-aminoethylideneamino)-N-[4-[5-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pentanamide;2-[4-[5-[3-[3-[4-(diaminomethylideneamino)but-1-ynyl]phenyl]phenyl]-3-pyridinyl]but-3-ynyl]guanidine;4-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-3-pyridinyl]phenyl]butanimidamide;N'-[3-[5-[3-(diaminomethylideneamino)propoxy]-2,4-bis(3-fluorophenyl)phenoxy]propyl]ethanimidamide;5-[3-[5-[3-[3-(diaminomethylideneamino)propoxy]phenyl]-3-pyridinyl]phenoxy]pentanimidamide;N'-[3-[3-[5-[3-[3-(diaminomethylideneamino)propyl]phenyl]-3-pyridinyl]phenyl]propyl]ethanimidamide;2-[3-[3-[6-[3-[3-(diaminomethylideneamino)propyl]phenyl]pyrimidin-4-yl]phenyl]propyl]guanidine
CID 160164108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158038877) is 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-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-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCOc1nc(N)c(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccccc12.COc1cc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c(N)ncc2c(OC)c1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(-c3ccn(C)n3)cccc12.
What is the InChIKey of 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FICHZEHQHFTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O.C35H36F3N5O4.C34H34F3N5O2/c1-23-7-8-25(35(47)42-27-11-9-26(32(20-27)36(37,38)39)22-46-17-15-44(2)16-18-46)19-24(23)10-12-30-28-5-4-6-29(31(28)21-41-34(30)40)33-13-14-45(3)43-33;1-21-6-7-23(34(44)41-25-10-8-24(29(17-25)35(36,37)38)20-43-14-12-42(2)13-15-43)16-22(21)9-11-26-27-18-30(45-3)32(47-5)31(46-4)28(27)19-40-33(26)39;1-4-44-33-29-8-6-5-7-27(29)28(31(38)40-33)14-12-23-19-24(10-9-22(23)2)32(43)39-26-13-11-25(30(20-26)34(35,36)37)21-42-17-15-41(3)16-18-42/h4-9,11,13-14,19-21H,15-18,22H2,1-3H3,(H2,40,41)(H,42,47);6-8,10,16-19H,12-15,20H2,1-5H3,(H2,39,40)(H,41,44);5-11,13,19-20H,4,15-18,21H2,1-3H3,(H2,38,40)(H,39,43).
What are the key properties of 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1887.08 g/mol, XLogP of 17.46, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158038877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).