4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide

C86H73Cl3F3N17O3 — CID 158202425

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cn2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/2C30H29ClN6O.C26H15ClF3N5O/c1-20-3-5-23(15-22(20)7-9-26-27-16-25(31)8-6-24(27)18-34-29(26)32)30(38)35-28-10-4-21(17-33-28)19-37-13-11-36(2)12-14-37;1-20-3-4-22(15-21(20)6-10-27-28-16-24(31)7-5-23(28)17-34-29(27)32)30(38)35-25-8-9-26(33-18-25)19-37-13-11-36(2)12-14-37;1-14-12-33-23(25(36)35-19-6-3-16(11-31)22(10-19)26(28,29)30)8-15(14)4-7-20-21-9-18(27)5-2-17(21)13-34-24(20)32/h3-6,8,10,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,33,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38);2-3,5-6,8-10,12-13H,1H3,(H2,32,34)(H,35,36)
InChIKeyGBCGUOJFDMBDGA-UHFFFAOYSA-N
MW1556.00 g/mol
LogP14.86
Rot. Bonds10

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide (PubChem CID 158202425) has the molecular formula C86H73Cl3F3N17O3 and a molecular weight of 1556.00 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide
PubChem CID158202425
Molecular FormulaC86H73Cl3F3N17O3
Molecular Weight1556.00 g/mol
Exact Mass1553.51
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cn2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/2C30H29ClN6O.C26H15ClF3N5O/c1-20-3-5-23(15-22(20)7-9-26-27-16-25(31)8-6-24(27)18-34-29(26)32)30(38)35-28-10-4-21(17-33-28)19-37-13-11-36(2)12-14-37;1-20-3-4-22(15-21(20)6-10-27-28-16-24(31)7-5-23(28)17-34-29(27)32)30(38)35-25-8-9-26(33-18-25)19-37-13-11-36(2)12-14-37;1-14-12-33-23(25(36)35-19-6-3-16(11-31)22(10-19)26(28,29)30)8-15(14)4-7-20-21-9-18(27)5-2-17(21)13-34-24(20)32/h3-6,8,10,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,33,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38);2-3,5-6,8-10,12-13H,1H3,(H2,32,34)(H,35,36)
InChIKeyGBCGUOJFDMBDGA-UHFFFAOYSA-N
XLogP14.86
TPSA279.45 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.00
LogP ≤ 514.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

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-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327789
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327833
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-pyridin-2-yl-ethyl)piperazin-1-yl]methanone
CID 58327877
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-pyridin-2-yl-ethyl)piperazin-1-yl]methanone
CID 58327934
3-[6-[[6-[4-[[2-Chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 87387042
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 134264312
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264411
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 134264609
5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 134276701
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 134277053

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide (CID 158202425) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cn2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide?
The InChIKey is GBCGUOJFDMBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H29ClN6O.C26H15ClF3N5O/c1-20-3-5-23(15-22(20)7-9-26-27-16-25(31)8-6-24(27)18-34-29(26)32)30(38)35-28-10-4-21(17-33-28)19-37-13-11-36(2)12-14-37;1-20-3-4-22(15-21(20)6-10-27-28-16-24(31)7-5-23(28)17-34-29(27)32)30(38)35-25-8-9-26(33-18-25)19-37-13-11-36(2)12-14-37;1-14-12-33-23(25(36)35-19-6-3-16(11-31)22(10-19)26(28,29)30)8-15(14)4-7-20-21-9-18(27)5-2-17(21)13-34-24(20)32/h3-6,8,10,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,33,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38);2-3,5-6,8-10,12-13H,1H3,(H2,32,34)(H,35,36).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide has a molecular weight of 1556.00 g/mol, XLogP of 14.86, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 158202425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).