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

C36H41F3N6O4 — CID 58829891

IUPAC4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIInChI=1S/C36H41F3N6O4/c1-25-3-4-27(34(46)42-32-23-29(36(37,38)39)6-8-33(32)49-20-15-45-13-18-48-19-14-45)22-30(25)26-5-7-31-28(21-26)24-41-35(43-31)40-9-2-10-44-11-16-47-17-12-44/h3-8,21-24H,2,9-20H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyNGSRKSNUAOUGDT-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.72
Rot. Bonds12

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

4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (PubChem CID 58829891) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
PubChem CID58829891
Molecular FormulaC36H41F3N6O4
Molecular Weight678.76 g/mol
Exact Mass678.31
IUPAC Name4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIInChI=1S/C36H41F3N6O4/c1-25-3-4-27(34(46)42-32-23-29(36(37,38)39)6-8-33(32)49-20-15-45-13-18-48-19-14-45)22-30(25)26-5-7-31-28(21-26)24-41-35(43-31)40-9-2-10-44-11-16-47-17-12-44/h3-8,21-24H,2,9-20H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyNGSRKSNUAOUGDT-UHFFFAOYSA-N
XLogP5.72
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (CID 58829891) is 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1.
What is the InChIKey of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The InChIKey is NGSRKSNUAOUGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-25-3-4-27(34(46)42-32-23-29(36(37,38)39)6-8-33(32)49-20-15-45-13-18-48-19-14-45)22-30(25)26-5-7-31-28(21-26)24-41-35(43-31)40-9-2-10-44-11-16-47-17-12-44/h3-8,21-24H,2,9-20H2,1H3,(H,42,46)(H,40,41,43).
What are the key properties of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide has a molecular weight of 678.76 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).