3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H33F3N6O3 — CID 134276959

IUPAC3-[2-(2-amino-6,7-dimethoxyquinazolin-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
InChIInChI=1S/C33H33F3N6O3/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/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40)
InChIKeyBZEZJGAHZAKKIG-UHFFFAOYSA-N
MW618.66 g/mol
LogP4.96
Rot. Bonds6

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-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134276959) has the molecular formula C33H33F3N6O3 and a molecular weight of 618.66 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.

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
PubChem CID134276959
Molecular FormulaC33H33F3N6O3
Molecular Weight618.66 g/mol
Exact Mass618.26
IUPAC Name3-[2-(2-amino-6,7-dimethoxyquinazolin-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
InChIInChI=1S/C33H33F3N6O3/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/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40)
InChIKeyBZEZJGAHZAKKIG-UHFFFAOYSA-N
XLogP4.96
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 134276959) is 3-[2-(2-amino-6,7-dimethoxyquinazolin-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?
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 is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.
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?
The InChIKey is BZEZJGAHZAKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3/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/h5-7,9,15-18H,11-14,19H2,1-4H3,(H,38,43)(H2,37,39,40).
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-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 618.66 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 134276959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).