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

C33H32F3N5O3 — CID 134264329

IUPAC3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C33H32F3N5O3/c1-21-5-6-23(15-22(21)8-10-28-26-17-30(43-3)31(44-4)18-29(26)38-20-37-28)32(42)39-25-9-7-24(27(16-25)33(34,35)36)19-41-13-11-40(2)12-14-41/h5-7,9,15-18,20H,11-14,19H2,1-4H3,(H,39,42)
InChIKeyAVMLGIDGMKAZRE-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.37
Rot. Bonds6

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

3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134264329) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID134264329
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C33H32F3N5O3/c1-21-5-6-23(15-22(21)8-10-28-26-17-30(43-3)31(44-4)18-29(26)38-20-37-28)32(42)39-25-9-7-24(27(16-25)33(34,35)36)19-41-13-11-40(2)12-14-41/h5-7,9,15-18,20H,11-14,19H2,1-4H3,(H,39,42)
InChIKeyAVMLGIDGMKAZRE-UHFFFAOYSA-N
XLogP5.37
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(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-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134264329) is 3-[2-(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-(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-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.
What is the InChIKey of 3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AVMLGIDGMKAZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-21-5-6-23(15-22(21)8-10-28-26-17-30(43-3)31(44-4)18-29(26)38-20-37-28)32(42)39-25-9-7-24(27(16-25)33(34,35)36)19-41-13-11-40(2)12-14-41/h5-7,9,15-18,20H,11-14,19H2,1-4H3,(H,39,42).
What are the key properties of 3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 603.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).