N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

C29H30F3N5O2 — CID 58830060

IUPACN-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCCN(C)C)ccc3C)ccc2n1
InChIInChI=1S/C29H30F3N5O2/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-34-28(33-2)36-24)27(38)35-25-16-22(29(30,31)32)9-11-26(25)39-13-5-12-37(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,35,38)(H,33,34,36)
InChIKeyNLRVJUIUELYKFV-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.25
Rot. Bonds9

About N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (PubChem CID 58830060) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
PubChem CID58830060
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC NameN-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCCN(C)C)ccc3C)ccc2n1
InChIInChI=1S/C29H30F3N5O2/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-34-28(33-2)36-24)27(38)35-25-16-22(29(30,31)32)9-11-26(25)39-13-5-12-37(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,35,38)(H,33,34,36)
InChIKeyNLRVJUIUELYKFV-UHFFFAOYSA-N
XLogP6.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.25
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

N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58829670
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24742960
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
3-(4-aminoquinazolin-6-yl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829464
2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829968
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (CID 58830060) is N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCCN(C)C)ccc3C)ccc2n1.
What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The InChIKey is NLRVJUIUELYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-34-28(33-2)36-24)27(38)35-25-16-22(29(30,31)32)9-11-26(25)39-13-5-12-37(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,35,38)(H,33,34,36).
What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide has a molecular weight of 537.59 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58830060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).