6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

C26H24FN7O — CID 23725290

IUPAC6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCN(C)CCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C26H24FN7O/c1-33(2)11-12-35-25-10-4-19(14-23(25)27)18-3-9-24-22(13-18)26(30-16-29-24)32-20-5-7-21(8-6-20)34-17-28-15-31-34/h3-10,13-17H,11-12H2,1-2H3,(H,29,30,32)
InChIKeyDAFYEUMTUUSEPR-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.70
Rot. Bonds8

About 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23725290) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23725290
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCN(C)CCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C26H24FN7O/c1-33(2)11-12-35-25-10-4-19(14-23(25)27)18-3-9-24-22(13-18)26(30-16-29-24)32-20-5-7-21(8-6-20)34-17-28-15-31-34/h3-10,13-17H,11-12H2,1-2H3,(H,29,30,32)
InChIKeyDAFYEUMTUUSEPR-UHFFFAOYSA-N
XLogP4.70
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23725290) is 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is CN(C)CCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is DAFYEUMTUUSEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-33(2)11-12-35-25-10-4-19(14-23(25)27)18-3-9-24-22(13-18)26(30-16-29-24)32-20-5-7-21(8-6-20)34-17-28-15-31-34/h3-10,13-17H,11-12H2,1-2H3,(H,29,30,32).
What are the key properties of 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 469.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23725290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).