3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide

C83H83Cl3F3N13O3 — CID 158235857

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12
InChIInChI=1S/C32H29ClF3N5O.C26H27ClN4O.C25H27ClN4O/c1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41;1-18-5-6-20(26(32)29-11-14-31-12-3-2-4-13-31)15-19(18)8-10-23-24-16-22(27)9-7-21(24)17-30-25(23)28;1-4-30(5-2)13-12-28-25(31)19-7-6-17(3)18(14-19)9-11-22-23-15-21(26)10-8-20(23)16-29-24(22)27/h3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42);5-7,9,15-17H,2-4,11-14H2,1H3,(H2,28,30)(H,29,32);6-8,10,14-16H,4-5,12-13H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyGEYJRRGGIBHEIS-UHFFFAOYSA-N
MW1474.02 g/mol
LogP14.84
Rot. Bonds14

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 158235857) has the molecular formula C83H83Cl3F3N13O3 and a molecular weight of 1474.02 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID158235857
Molecular FormulaC83H83Cl3F3N13O3
Molecular Weight1474.02 g/mol
Exact Mass1471.58
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12
InChIInChI=1S/C32H29ClF3N5O.C26H27ClN4O.C25H27ClN4O/c1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41;1-18-5-6-20(26(32)29-11-14-31-12-3-2-4-13-31)15-19(18)8-10-23-24-16-22(27)9-7-21(24)17-30-25(23)28;1-4-30(5-2)13-12-28-25(31)19-7-6-17(3)18(14-19)9-11-22-23-15-21(26)10-8-20(23)16-29-24(22)27/h3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42);5-7,9,15-17H,2-4,11-14H2,1H3,(H2,28,30)(H,29,32);6-8,10,14-16H,4-5,12-13H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyGEYJRRGGIBHEIS-UHFFFAOYSA-N
XLogP14.84
TPSA216.99 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001474.02
LogP ≤ 514.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide with MolForge

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Related Compounds

4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567605
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 123920373
3-Chloro-N-(3-(3-(cyclopropanecarboxamido)isoquinolin-7-yl)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide
CID 71115297
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276571
3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 57775104
[4-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 57885802
4-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 57885865
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzamide
CID 57885874
[4-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 57885936
3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]benzamide
CID 57885950
[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 57886128
[4-(2-Chlorophenyl)piperazin-1-yl]-(4-{1-[5-chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)methanone
CID 58327785

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide (CID 158235857) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide is CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is GEYJRRGGIBHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O.C26H27ClN4O.C25H27ClN4O/c1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41;1-18-5-6-20(26(32)29-11-14-31-12-3-2-4-13-31)15-19(18)8-10-23-24-16-22(27)9-7-21(24)17-30-25(23)28;1-4-30(5-2)13-12-28-25(31)19-7-6-17(3)18(14-19)9-11-22-23-15-21(26)10-8-20(23)16-29-24(22)27/h3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42);5-7,9,15-17H,2-4,11-14H2,1H3,(H2,28,30)(H,29,32);6-8,10,14-16H,4-5,12-13H2,1-3H3,(H2,27,29)(H,28,31).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 1474.02 g/mol, XLogP of 14.84, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-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]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 158235857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).