6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine

C25H25F6N3O3 — CID 170146722

IUPAC6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOCC1(COc2cc3c(NCc4cccc(C(F)(F)F)c4F)nc(C)nc3cc2OC)CC(F)(F)C1
InChIInChI=1S/C25H25F6N3O3/c1-14-33-18-8-19(36-3)20(37-13-23(12-35-2)10-24(27,28)11-23)7-16(18)22(34-14)32-9-15-5-4-6-17(21(15)26)25(29,30)31/h4-8H,9-13H2,1-3H3,(H,32,33,34)
InChIKeyJXYWAWUMEKZZJM-UHFFFAOYSA-N
MW529.48 g/mol
LogP6.16
Rot. Bonds9

About 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine

6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 170146722) has the molecular formula C25H25F6N3O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
PubChem CID170146722
Molecular FormulaC25H25F6N3O3
Molecular Weight529.48 g/mol
Exact Mass529.18
IUPAC Name6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOCC1(COc2cc3c(NCc4cccc(C(F)(F)F)c4F)nc(C)nc3cc2OC)CC(F)(F)C1
InChIInChI=1S/C25H25F6N3O3/c1-14-33-18-8-19(36-3)20(37-13-23(12-35-2)10-24(27,28)11-23)7-16(18)22(34-14)32-9-15-5-4-6-17(21(15)26)25(29,30)31/h4-8H,9-13H2,1-3H3,(H,32,33,34)
InChIKeyJXYWAWUMEKZZJM-UHFFFAOYSA-N
XLogP6.16
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine with MolForge

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Related Compounds

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
CID 170146064
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine
CID 170146007
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-amine
CID 167028916
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
CID 170146235
2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
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
6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
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 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine (CID 170146722) is 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine is COCC1(COc2cc3c(NCc4cccc(C(F)(F)F)c4F)nc(C)nc3cc2OC)CC(F)(F)C1.
What is the InChIKey of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is JXYWAWUMEKZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O3/c1-14-33-18-8-19(36-3)20(37-13-23(12-35-2)10-24(27,28)11-23)7-16(18)22(34-14)32-9-15-5-4-6-17(21(15)26)25(29,30)31/h4-8H,9-13H2,1-3H3,(H,32,33,34).
What are the key properties of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 529.48 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 170146722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).