3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H28F3N5O2 — CID 58829444

IUPAC3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C28H28F3N5O2/c1-17-5-6-19(12-24(17)18-7-8-25-20(11-18)16-33-27(32)35-25)26(37)34-22-13-21(28(29,30)31)14-23(15-22)38-10-4-9-36(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,34,37)(H2,32,33,35)
InChIKeySUWTTWKUUCFSKU-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.79
Rot. Bonds8

About 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58829444) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58829444
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C28H28F3N5O2/c1-17-5-6-19(12-24(17)18-7-8-25-20(11-18)16-33-27(32)35-25)26(37)34-22-13-21(28(29,30)31)14-23(15-22)38-10-4-9-36(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,34,37)(H2,32,33,35)
InChIKeySUWTTWKUUCFSKU-UHFFFAOYSA-N
XLogP5.79
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
CID 69463377
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
3-(2-aminopyrimidin-5-yl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide
CID 70860455
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992
3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783
N-[3-(2-aminoquinazolin-6-yl)-5-chloro-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 58829569
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 139541311
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
3-(2-aminoquinazolin-6-yl)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 58829376

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58829444) is 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is SUWTTWKUUCFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-17-5-6-19(12-24(17)18-7-8-25-20(11-18)16-33-27(32)35-25)26(37)34-22-13-21(28(29,30)31)14-23(15-22)38-10-4-9-36(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,34,37)(H2,32,33,35).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 523.56 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58829444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).