6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile

C24H23F3N4O2 — CID 170146760

IUPAC6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
SMILESCc1nc(NCc2cccc(C(C)(F)F)c2F)c2cc(OCCOC3CC3)c(C#N)cc2n1
InChIInChI=1S/C24H23F3N4O2/c1-14-30-20-10-16(12-28)21(33-9-8-32-17-6-7-17)11-18(20)23(31-14)29-13-15-4-3-5-19(22(15)25)24(2,26)27/h3-5,10-11,17H,6-9,13H2,1-2H3,(H,29,30,31)
InChIKeyIUNHNYQDIRGQMV-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.23
Rot. Bonds9

About 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile

6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile (PubChem CID 170146760) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile.

Molecular Properties

Compound Name6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
PubChem CID170146760
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
SMILESCc1nc(NCc2cccc(C(C)(F)F)c2F)c2cc(OCCOC3CC3)c(C#N)cc2n1
InChIInChI=1S/C24H23F3N4O2/c1-14-30-20-10-16(12-28)21(33-9-8-32-17-6-7-17)11-18(20)23(31-14)29-13-15-4-3-5-19(22(15)25)24(2,26)27/h3-5,10-11,17H,6-9,13H2,1-2H3,(H,29,30,31)
InChIKeyIUNHNYQDIRGQMV-UHFFFAOYSA-N
XLogP5.23
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile with MolForge

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Related Compounds

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
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
6-(2-cyclopropyloxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146747
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
4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
CID 167029067
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile
CID 170146194
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
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
CID 170146982

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile?
The IUPAC name of 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile (CID 170146760) is 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile.
What is the SMILES notation for 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile?
The canonical SMILES for 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile is Cc1nc(NCc2cccc(C(C)(F)F)c2F)c2cc(OCCOC3CC3)c(C#N)cc2n1.
What is the InChIKey of 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile?
The InChIKey is IUNHNYQDIRGQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-14-30-20-10-16(12-28)21(33-9-8-32-17-6-7-17)11-18(20)23(31-14)29-13-15-4-3-5-19(22(15)25)24(2,26)27/h3-5,10-11,17H,6-9,13H2,1-2H3,(H,29,30,31).
What are the key properties of 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile?
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile has a molecular weight of 456.47 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile is sourced from PubChem (CID 170146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).