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

C26H23FN6O2 — CID 23725457

IUPAC6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4C)c3c2)cc1F
InChIInChI=1S/C26H23FN6O2/c1-17-11-20(33-16-28-14-31-33)5-7-23(17)32-26-21-12-18(3-6-24(21)29-15-30-26)19-4-8-25(22(27)13-19)35-10-9-34-2/h3-8,11-16H,9-10H2,1-2H3,(H,29,30,32)
InChIKeyKTYCCYMJVDARFV-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.09
Rot. Bonds8

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

6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23725457) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23725457
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4C)c3c2)cc1F
InChIInChI=1S/C26H23FN6O2/c1-17-11-20(33-16-28-14-31-33)5-7-23(17)32-26-21-12-18(3-6-24(21)29-15-30-26)19-4-8-25(22(27)13-19)35-10-9-34-2/h3-8,11-16H,9-10H2,1-2H3,(H,29,30,32)
InChIKeyKTYCCYMJVDARFV-UHFFFAOYSA-N
XLogP5.09
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23725457) is 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is COCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4C)c3c2)cc1F.
What is the InChIKey of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is KTYCCYMJVDARFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-17-11-20(33-16-28-14-31-33)5-7-23(17)32-26-21-12-18(3-6-24(21)29-15-30-26)19-4-8-25(22(27)13-19)35-10-9-34-2/h3-8,11-16H,9-10H2,1-2H3,(H,29,30,32).
What are the key properties of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 470.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).