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

C29H31F3N6O — CID 69465278

IUPAC3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2NCCCCN(C)C)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H31F3N6O/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-35-28(33)37-24)27(39)36-25-11-9-22(29(30,31)32)16-26(25)34-12-4-5-13-38(2)3/h6-11,14-17,34H,4-5,12-13H2,1-3H3,(H,36,39)(H2,33,35,37)
InChIKeyVBVZYMFPZAWLRZ-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.21
Rot. Bonds9

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

3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 69465278) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID69465278
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2NCCCCN(C)C)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H31F3N6O/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-35-28(33)37-24)27(39)36-25-11-9-22(29(30,31)32)16-26(25)34-12-4-5-13-38(2)3/h6-11,14-17,34H,4-5,12-13H2,1-3H3,(H,36,39)(H2,33,35,37)
InChIKeyVBVZYMFPZAWLRZ-UHFFFAOYSA-N
XLogP6.21
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.21
H-Bond Donors ≤ 53
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)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
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-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783
3-(2-aminoquinazolin-6-yl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 58829952
3-(2-aminoquinazolin-6-yl)-N-[5-[hydroxy(oxido)amino]-2-methylphenyl]-4-methylbenzamide
CID 58829691
3-(2-aminoquinazolin-6-yl)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 58829376
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 69461436
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 69465278) is 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2NCCCCN(C)C)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VBVZYMFPZAWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-18-6-7-20(15-23(18)19-8-10-24-21(14-19)17-35-28(33)37-24)27(39)36-25-11-9-22(29(30,31)32)16-26(25)34-12-4-5-13-38(2)3/h6-11,14-17,34H,4-5,12-13H2,1-3H3,(H,36,39)(H2,33,35,37).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 536.60 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 69465278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).