2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine

C26H21FN4O — CID 123586588

IUPAC2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(C4=CCCN=C4)nc(Nc4cccc(F)c4)c3c2)c1
InChIInChI=1S/C26H21FN4O/c1-32-22-9-2-5-17(13-22)18-10-11-24-23(14-18)26(29-21-8-3-7-20(27)15-21)31-25(30-24)19-6-4-12-28-16-19/h2-3,5-11,13-16H,4,12H2,1H3,(H,29,30,31)
InChIKeyCJNLNYFZUHDLHA-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.05
Rot. Bonds5

About 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine

2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine (PubChem CID 123586588) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine
PubChem CID123586588
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(C4=CCCN=C4)nc(Nc4cccc(F)c4)c3c2)c1
InChIInChI=1S/C26H21FN4O/c1-32-22-9-2-5-17(13-22)18-10-11-24-23(14-18)26(29-21-8-3-7-20(27)15-21)31-25(30-24)19-6-4-12-28-16-19/h2-3,5-11,13-16H,4,12H2,1H3,(H,29,30,31)
InChIKeyCJNLNYFZUHDLHA-UHFFFAOYSA-N
XLogP6.05
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine (CID 123586588) is 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine is COc1cccc(-c2ccc3nc(C4=CCCN=C4)nc(Nc4cccc(F)c4)c3c2)c1.
What is the InChIKey of 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine?
The InChIKey is CJNLNYFZUHDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-32-22-9-2-5-17(13-22)18-10-11-24-23(14-18)26(29-21-8-3-7-20(27)15-21)31-25(30-24)19-6-4-12-28-16-19/h2-3,5-11,13-16H,4,12H2,1H3,(H,29,30,31).
What are the key properties of 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine?
2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine has a molecular weight of 424.48 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 123586588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).