6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

C25H21FN6O — CID 23725294

IUPAC6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCC(C)Oc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1F
InChIInChI=1S/C25H21FN6O/c1-16(2)33-24-12-18(3-9-22(24)26)17-4-10-23-21(11-17)25(29-14-28-23)31-19-5-7-20(8-6-19)32-15-27-13-30-32/h3-16H,1-2H3,(H,28,29,31)
InChIKeyRJDJQENQWUERHQ-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.55
Rot. Bonds6

About 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23725294) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23725294
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCC(C)Oc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1F
InChIInChI=1S/C25H21FN6O/c1-16(2)33-24-12-18(3-9-22(24)26)17-4-10-23-21(11-17)25(29-14-28-23)31-19-5-7-20(8-6-19)32-15-27-13-30-32/h3-16H,1-2H3,(H,28,29,31)
InChIKeyRJDJQENQWUERHQ-UHFFFAOYSA-N
XLogP5.55
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23725294) is 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is CC(C)Oc1cc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)ccc1F.
What is the InChIKey of 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is RJDJQENQWUERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-16(2)33-24-12-18(3-9-22(24)26)17-4-10-23-21(11-17)25(29-14-28-23)31-19-5-7-20(8-6-19)32-15-27-13-30-32/h3-16H,1-2H3,(H,28,29,31).
What are the key properties of 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 440.48 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-propan-2-yloxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23725294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).