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

C97H93F9N16O5 — CID 162006146

IUPAC3-[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
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12
InChIInChI=1S/C33H33F3N6O3.2C32H30F3N5O/c1-20-5-6-22(15-21(20)8-10-27-25-17-29(44-3)30(45-4)18-28(25)40-32(37)39-27)31(43)38-24-9-7-23(26(16-24)33(34,35)36)19-42-13-11-41(2)12-14-42;1-21-7-8-23(17-22(21)10-12-28-27-6-4-3-5-24(27)19-37-30(28)36)31(41)38-26-11-9-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40);3-9,11,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyYSWAJQXYKJBRSQ-UHFFFAOYSA-N
MW1733.90 g/mol
LogP16.04
Rot. Bonds14

About 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

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 (PubChem CID 162006146) has the molecular formula C97H93F9N16O5 and a molecular weight of 1733.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162006146
Molecular FormulaC97H93F9N16O5
Molecular Weight1733.90 g/mol
Exact Mass1732.74
IUPAC Name3-[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
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12
InChIInChI=1S/C33H33F3N6O3.2C32H30F3N5O/c1-20-5-6-22(15-21(20)8-10-27-25-17-29(44-3)30(45-4)18-28(25)40-32(37)39-27)31(43)38-24-9-7-23(26(16-24)33(34,35)36)19-42-13-11-41(2)12-14-42;1-21-7-8-23(17-22(21)10-12-28-27-6-4-3-5-24(27)19-37-30(28)36)31(41)38-26-11-9-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40);3-9,11,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyYSWAJQXYKJBRSQ-UHFFFAOYSA-N
XLogP16.04
TPSA254.82 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.90
LogP ≤ 516.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-[4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 73335502
2-[4-(3-Ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
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US8653087, III-607
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3-(6,7-Dimethoxyquinazolin-4-yloxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide
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[3-[[6-[2-[2-[6-[[3-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
CID 10582125
[4-[[6-[2-[2-[6-[[4-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
CID 10606263
[2-[[6-[2-[2-[6-[[2-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
CID 10630100
4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide
CID 44532178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12.
What is the InChIKey of 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?
The InChIKey is YSWAJQXYKJBRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3.2C32H30F3N5O/c1-20-5-6-22(15-21(20)8-10-27-25-17-29(44-3)30(45-4)18-28(25)40-32(37)39-27)31(43)38-24-9-7-23(26(16-24)33(34,35)36)19-42-13-11-41(2)12-14-42;1-21-7-8-23(17-22(21)10-12-28-27-6-4-3-5-24(27)19-37-30(28)36)31(41)38-26-11-9-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40);3-9,11,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 1733.90 g/mol, XLogP of 16.04, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162006146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).