3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C124H117ClF9N21O5 — CID 159785153

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)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)ncc2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H29ClF3N5O.C32H30F3N5O.C31H29F3N6O.C29H29N5O2/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-20-5-6-22(16-21(20)8-10-26-25-4-3-11-36-28(25)18-37-29(26)35)30(41)38-24-9-7-23(27(17-24)31(32,33)34)19-40-14-12-39(2)13-15-40;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyNHVVTWWSCKMLLQ-UHFFFAOYSA-N
MW2187.88 g/mol
LogP20.47
Rot. Bonds19

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159785153) has the molecular formula C124H117ClF9N21O5 and a molecular weight of 2187.88 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID159785153
Molecular FormulaC124H117ClF9N21O5
Molecular Weight2187.88 g/mol
Exact Mass2185.91
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)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)ncc2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H29ClF3N5O.C32H30F3N5O.C31H29F3N6O.C29H29N5O2/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-20-5-6-22(16-21(20)8-10-26-25-4-3-11-36-28(25)18-37-29(26)35)30(41)38-24-9-7-23(27(17-24)31(32,33)34)19-40-14-12-39(2)13-15-40;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyNHVVTWWSCKMLLQ-UHFFFAOYSA-N
XLogP20.47
TPSA329.73 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms160
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002187.88
LogP ≤ 520.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159785153) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)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)ncc2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NHVVTWWSCKMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O.C32H30F3N5O.C31H29F3N6O.C29H29N5O2/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-20-5-6-22(16-21(20)8-10-26-25-4-3-11-36-28(25)18-37-29(26)35)30(41)38-24-9-7-23(27(17-24)31(32,33)34)19-40-14-12-39(2)13-15-40;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2187.88 g/mol, XLogP of 20.47, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159785153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).