N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide

C36H43F3N6O3 — CID 58829879

IUPACN-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCCN(CC)CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NCCCN4CCOCC4)ncc3c2)c1
InChIInChI=1S/C36H43F3N6O3/c1-4-44(5-2)17-20-48-33-12-10-29(36(37,38)39)23-32(33)42-34(46)27-8-7-25(3)30(22-27)26-9-11-31-28(21-26)24-41-35(43-31)40-13-6-14-45-15-18-47-19-16-45/h7-12,21-24H,4-6,13-20H2,1-3H3,(H,42,46)(H,40,41,43)
InChIKeyXUSLHTRKLSHYKT-UHFFFAOYSA-N
MW664.77 g/mol
LogP6.73
Rot. Bonds14

About N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide

N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (PubChem CID 58829879) has the molecular formula C36H43F3N6O3 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
PubChem CID58829879
Molecular FormulaC36H43F3N6O3
Molecular Weight664.77 g/mol
Exact Mass664.33
IUPAC NameN-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCCN(CC)CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NCCCN4CCOCC4)ncc3c2)c1
InChIInChI=1S/C36H43F3N6O3/c1-4-44(5-2)17-20-48-33-12-10-29(36(37,38)39)23-32(33)42-34(46)27-8-7-25(3)30(22-27)26-9-11-31-28(21-26)24-41-35(43-31)40-13-6-14-45-15-18-47-19-16-45/h7-12,21-24H,4-6,13-20H2,1-3H3,(H,42,46)(H,40,41,43)
InChIKeyXUSLHTRKLSHYKT-UHFFFAOYSA-N
XLogP6.73
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (CID 58829879) is N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is CCN(CC)CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NCCCN4CCOCC4)ncc3c2)c1.
What is the InChIKey of N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The InChIKey is XUSLHTRKLSHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O3/c1-4-44(5-2)17-20-48-33-12-10-29(36(37,38)39)23-32(33)42-34(46)27-8-7-25(3)30(22-27)26-9-11-31-28(21-26)24-41-35(43-31)40-13-6-14-45-15-18-47-19-16-45/h7-12,21-24H,4-6,13-20H2,1-3H3,(H,42,46)(H,40,41,43).
What are the key properties of N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide has a molecular weight of 664.77 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).