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

C92H86Cl3F3N16O3 — CID 160528033

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H27ClF3N5O.C31H30ClN5O.C30H29ClN6O/c1-19-3-4-21(15-20(19)6-9-25-26-16-23(32)7-5-22(26)18-37-29(25)36)30(41)38-24-8-10-28(27(17-24)31(33,34)35)40-13-11-39(2)12-14-40;1-21-3-6-24(17-23(21)8-12-28-29-18-26(32)9-7-25(29)19-34-30(28)33)31(38)35-27-10-4-22(5-11-27)20-37-15-13-36(2)14-16-37;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/h3-5,7-8,10,15-18H,11-14H2,1-2H3,(H2,36,37)(H,38,41);3-7,9-11,17-19H,13-16,20H2,1-2H3,(H2,33,34)(H,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38)
InChIKeyQVDYXGFLAAHIOF-UHFFFAOYSA-N
MW1627.16 g/mol
LogP15.95
Rot. Bonds11

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 160528033) has the molecular formula C92H86Cl3F3N16O3 and a molecular weight of 1627.16 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID160528033
Molecular FormulaC92H86Cl3F3N16O3
Molecular Weight1627.16 g/mol
Exact Mass1624.61
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H27ClF3N5O.C31H30ClN5O.C30H29ClN6O/c1-19-3-4-21(15-20(19)6-9-25-26-16-23(32)7-5-22(26)18-37-29(25)36)30(41)38-24-8-10-28(27(17-24)31(33,34)35)40-13-11-39(2)12-14-40;1-21-3-6-24(17-23(21)8-12-28-29-18-26(32)9-7-25(29)19-34-30(28)33)31(38)35-27-10-4-22(5-11-27)20-37-15-13-36(2)14-16-37;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/h3-5,7-8,10,15-18H,11-14H2,1-2H3,(H2,36,37)(H,38,41);3-7,9-11,17-19H,13-16,20H2,1-2H3,(H2,33,34)(H,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38)
InChIKeyQVDYXGFLAAHIOF-UHFFFAOYSA-N
XLogP15.95
TPSA236.36 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.16
LogP ≤ 515.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276570
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276571
[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]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]phenyl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 57886128
(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)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 58327848
(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
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 58327894
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 58327896
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 58327921

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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 160528033) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QVDYXGFLAAHIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O.C31H30ClN5O.C30H29ClN6O/c1-19-3-4-21(15-20(19)6-9-25-26-16-23(32)7-5-22(26)18-37-29(25)36)30(41)38-24-8-10-28(27(17-24)31(33,34)35)40-13-11-39(2)12-14-40;1-21-3-6-24(17-23(21)8-12-28-29-18-26(32)9-7-25(29)19-34-30(28)33)31(38)35-27-10-4-22(5-11-27)20-37-15-13-36(2)14-16-37;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/h3-5,7-8,10,15-18H,11-14H2,1-2H3,(H2,36,37)(H,38,41);3-7,9-11,17-19H,13-16,20H2,1-2H3,(H2,33,34)(H,35,38);3-5,7-9,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,35,38).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1627.16 g/mol, XLogP of 15.95, 11 rotatable bonds, 6 hydrogen bond donors, and 16 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]phenyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160528033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).