N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C28H21FN4O — CID 122494235

IUPACN-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESC=Cc1cc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(OC)cc4)ccc23)ccc1F
InChIInChI=1S/C28H21FN4O/c1-3-18-15-22(9-13-25(18)29)31-28-24-12-8-20(19-6-10-23(34-2)11-7-19)16-26(24)32-27(33-28)21-5-4-14-30-17-21/h3-17H,1H2,2H3,(H,31,32,33)
InChIKeyKNBKIXPAUPZLLE-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.89
Rot. Bonds6

About N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 122494235) has the molecular formula C28H21FN4O and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID122494235
Molecular FormulaC28H21FN4O
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC NameN-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESC=Cc1cc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(OC)cc4)ccc23)ccc1F
InChIInChI=1S/C28H21FN4O/c1-3-18-15-22(9-13-25(18)29)31-28-24-12-8-20(19-6-10-23(34-2)11-7-19)16-26(24)32-27(33-28)21-5-4-14-30-17-21/h3-17H,1H2,2H3,(H,31,32,33)
InChIKeyKNBKIXPAUPZLLE-UHFFFAOYSA-N
XLogP6.89
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 122494235) is N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is C=Cc1cc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(OC)cc4)ccc23)ccc1F.
What is the InChIKey of N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is KNBKIXPAUPZLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O/c1-3-18-15-22(9-13-25(18)29)31-28-24-12-8-20(19-6-10-23(34-2)11-7-19)16-26(24)32-27(33-28)21-5-4-14-30-17-21/h3-17H,1H2,2H3,(H,31,32,33).
What are the key properties of N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 448.50 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 122494235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).