6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide

C24H28F3N5O3 — CID 66763243

IUPAC6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOCCN(C)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C24H28F3N5O3/c1-32(9-11-34-2)8-3-10-35-18-12-19(22(28)33)21-20(13-18)23(31-15-30-21)29-14-16-4-6-17(7-5-16)24(25,26)27/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyZQCJERNZTUANGM-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.71
Rot. Bonds12

About 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide

6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763243) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763243
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOCCN(C)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C24H28F3N5O3/c1-32(9-11-34-2)8-3-10-35-18-12-19(22(28)33)21-20(13-18)23(31-15-30-21)29-14-16-4-6-17(7-5-16)24(25,26)27/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyZQCJERNZTUANGM-UHFFFAOYSA-N
XLogP3.71
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (CID 66763243) is 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide is COCCN(C)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is ZQCJERNZTUANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-32(9-11-34-2)8-3-10-35-18-12-19(22(28)33)21-20(13-18)23(31-15-30-21)29-14-16-4-6-17(7-5-16)24(25,26)27/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-methoxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).