6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine

C23H22F5N3O3 — CID 170146775

IUPAC6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)F)c3F)c2cc1OCCOC1CC1(F)F
InChIInChI=1S/C23H22F5N3O3/c1-12-30-16-9-17(32-2)18(33-6-7-34-19-10-23(19,27)28)8-15(16)22(31-12)29-11-13-4-3-5-14(20(13)24)21(25)26/h3-5,8-9,19,21H,6-7,10-11H2,1-2H3,(H,29,30,31)
InChIKeyIJOHELZJVPEHLT-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.44
Rot. Bonds10

About 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine

6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 170146775) has the molecular formula C23H22F5N3O3 and a molecular weight of 483.44 g/mol. Its IUPAC name is 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
PubChem CID170146775
Molecular FormulaC23H22F5N3O3
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Name6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)F)c3F)c2cc1OCCOC1CC1(F)F
InChIInChI=1S/C23H22F5N3O3/c1-12-30-16-9-17(32-2)18(33-6-7-34-19-10-23(19,27)28)8-15(16)22(31-12)29-11-13-4-3-5-14(20(13)24)21(25)26/h3-5,8-9,19,21H,6-7,10-11H2,1-2H3,(H,29,30,31)
InChIKeyIJOHELZJVPEHLT-UHFFFAOYSA-N
XLogP5.44
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
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
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
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-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
CID 167166327
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine (CID 170146775) is 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(NCc3cccc(C(F)F)c3F)c2cc1OCCOC1CC1(F)F.
What is the InChIKey of 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is IJOHELZJVPEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O3/c1-12-30-16-9-17(32-2)18(33-6-7-34-19-10-23(19,27)28)8-15(16)22(31-12)29-11-13-4-3-5-14(20(13)24)21(25)26/h3-5,8-9,19,21H,6-7,10-11H2,1-2H3,(H,29,30,31).
What are the key properties of 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine?
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 483.44 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 170146775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).