N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine

C25H27F4N3O3 — CID 170146371

IUPACN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3F)c2cc1OCCOC1(C)CCC1
InChIInChI=1S/C25H27F4N3O3/c1-15-31-19-13-20(33-3)21(34-10-11-35-24(2)8-5-9-24)12-17(19)23(32-15)30-14-16-6-4-7-18(22(16)26)25(27,28)29/h4,6-7,12-13H,5,8-11,14H2,1-3H3,(H,30,31,32)
InChIKeyVUNKXQGHVWREPK-UHFFFAOYSA-N
MW493.50 g/mol
LogP6.05
Rot. Bonds9

About N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine (PubChem CID 170146371) has the molecular formula C25H27F4N3O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
PubChem CID170146371
Molecular FormulaC25H27F4N3O3
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC NameN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3F)c2cc1OCCOC1(C)CCC1
InChIInChI=1S/C25H27F4N3O3/c1-15-31-19-13-20(33-3)21(34-10-11-35-24(2)8-5-9-24)12-17(19)23(32-15)30-14-16-6-4-7-18(22(16)26)25(27,28)29/h4,6-7,12-13H,5,8-11,14H2,1-3H3,(H,30,31,32)
InChIKeyVUNKXQGHVWREPK-UHFFFAOYSA-N
XLogP6.05
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
CID 167029067
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146499
7-methoxy-6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146531
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
CID 170146872

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine?
The IUPAC name of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine (CID 170146371) is N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine.
What is the SMILES notation for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine?
The canonical SMILES for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine is COc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3F)c2cc1OCCOC1(C)CCC1.
What is the InChIKey of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine?
The InChIKey is VUNKXQGHVWREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3/c1-15-31-19-13-20(33-3)21(34-10-11-35-24(2)8-5-9-24)12-17(19)23(32-15)30-14-16-6-4-7-18(22(16)26)25(27,28)29/h4,6-7,12-13H,5,8-11,14H2,1-3H3,(H,30,31,32).
What are the key properties of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine?
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine has a molecular weight of 493.50 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine is sourced from PubChem (CID 170146371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).