3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile

C26H16FN5 — CID 71274262

IUPAC3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C26H16FN5/c27-21-9-6-18(7-10-21)19-8-11-23-24(14-19)31-25(20-4-2-12-29-16-20)32-26(23)30-22-5-1-3-17(13-22)15-28/h1-14,16H,(H,30,31,32)
InChIKeyILGAYJKXIVQSOL-UHFFFAOYSA-N
MW417.45 g/mol
LogP6.11
Rot. Bonds4

About 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile

3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile (PubChem CID 71274262) has the molecular formula C26H16FN5 and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile
PubChem CID71274262
Molecular FormulaC26H16FN5
Molecular Weight417.45 g/mol
Exact Mass417.14
IUPAC Name3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C26H16FN5/c27-21-9-6-18(7-10-21)19-8-11-23-24(14-19)31-25(20-4-2-12-29-16-20)32-26(23)30-22-5-1-3-17(13-22)15-28/h1-14,16H,(H,30,31,32)
InChIKeyILGAYJKXIVQSOL-UHFFFAOYSA-N
XLogP6.11
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile (CID 71274262) is 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2nc(-c3cccnc3)nc3cc(-c4ccc(F)cc4)ccc23)c1.
What is the InChIKey of 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile?
The InChIKey is ILGAYJKXIVQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN5/c27-21-9-6-18(7-10-21)19-8-11-23-24(14-19)31-25(20-4-2-12-29-16-20)32-26(23)30-22-5-1-3-17(13-22)15-28/h1-14,16H,(H,30,31,32).
What are the key properties of 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile?
3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile has a molecular weight of 417.45 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 71274262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).