6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

C26H22FN3O — CID 67890328

IUPAC6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C26H22FN3O/c1-31-17-22-9-3-2-7-19(22)8-4-5-14-28-26-24-16-21(12-13-25(24)29-18-30-26)20-10-6-11-23(27)15-20/h2-3,6-7,9-13,15-16,18H,5,14,17H2,1H3,(H,28,29,30)
InChIKeyLVPMYVFSDVNQHV-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.44
Rot. Bonds6

About 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 67890328) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID67890328
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C26H22FN3O/c1-31-17-22-9-3-2-7-19(22)8-4-5-14-28-26-24-16-21(12-13-25(24)29-18-30-26)20-10-6-11-23(27)15-20/h2-3,6-7,9-13,15-16,18H,5,14,17H2,1H3,(H,28,29,30)
InChIKeyLVPMYVFSDVNQHV-UHFFFAOYSA-N
XLogP5.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 67890328) is 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is COCc1ccccc1C#CCCNc1ncnc2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is LVPMYVFSDVNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-31-17-22-9-3-2-7-19(22)8-4-5-14-28-26-24-16-21(12-13-25(24)29-18-30-26)20-10-6-11-23(27)15-20/h2-3,6-7,9-13,15-16,18H,5,14,17H2,1H3,(H,28,29,30).
What are the key properties of 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 411.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).