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;ethane

C69H75F6N11O4 — CID 142291085

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;ethane
SMILESCC.CC.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
InChIInChI=1S/C33H33F3N6O3.C32H30F3N5O.2C2H6/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;2*1-2/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);2*1-2H3
InChIKeySHXSQNAPFVSQPG-UHFFFAOYSA-N
MW1236.42 g/mol
LogP12.55
Rot. Bonds10

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;ethane

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;ethane (PubChem CID 142291085) has the molecular formula C69H75F6N11O4 and a molecular weight of 1236.42 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;ethane.

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;ethane
PubChem CID142291085
Molecular FormulaC69H75F6N11O4
Molecular Weight1236.42 g/mol
Exact Mass1235.59
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;ethane
SMILESCC.CC.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
InChIInChI=1S/C33H33F3N6O3.C32H30F3N5O.2C2H6/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;2*1-2/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);2*1-2H3
InChIKeySHXSQNAPFVSQPG-UHFFFAOYSA-N
XLogP12.55
TPSA180.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.42
LogP ≤ 512.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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;ethane with MolForge

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Related Compounds

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
3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276706
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 167166553
3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 123803160
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571286
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802

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;ethane?
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;ethane (CID 142291085) 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;ethane.
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;ethane?
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;ethane is CC.CC.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.
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;ethane?
The InChIKey is SHXSQNAPFVSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3.C32H30F3N5O.2C2H6/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;2*1-2/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);2*1-2H3.
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;ethane?
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;ethane has a molecular weight of 1236.42 g/mol, XLogP of 12.55, 10 rotatable bonds, 4 hydrogen bond donors, and 13 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;ethane is sourced from PubChem (CID 142291085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).