3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile

C26H15ClFN5 — CID 71274254

IUPAC3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)c1
InChIInChI=1S/C26H15ClFN5/c27-22-13-20(7-9-23(22)28)31-26-21-8-6-18(17-4-1-3-16(11-17)14-29)12-24(21)32-25(33-26)19-5-2-10-30-15-19/h1-13,15H,(H,31,32,33)
InChIKeyXHDLCHKNZCPQKY-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.77
Rot. Bonds4

About 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile

3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile (PubChem CID 71274254) has the molecular formula C26H15ClFN5 and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile
PubChem CID71274254
Molecular FormulaC26H15ClFN5
Molecular Weight451.89 g/mol
Exact Mass451.10
IUPAC Name3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)c1
InChIInChI=1S/C26H15ClFN5/c27-22-13-20(7-9-23(22)28)31-26-21-8-6-18(17-4-1-3-16(11-17)14-29)12-24(21)32-25(33-26)19-5-2-10-30-15-19/h1-13,15H,(H,31,32,33)
InChIKeyXHDLCHKNZCPQKY-UHFFFAOYSA-N
XLogP6.77
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile?
The IUPAC name of 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile (CID 71274254) is 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile.
What is the SMILES notation for 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile?
The canonical SMILES for 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)c1.
What is the InChIKey of 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile?
The InChIKey is XHDLCHKNZCPQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFN5/c27-22-13-20(7-9-23(22)28)31-26-21-8-6-18(17-4-1-3-16(11-17)14-29)12-24(21)32-25(33-26)19-5-2-10-30-15-19/h1-13,15H,(H,31,32,33).
What are the key properties of 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile?
3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile has a molecular weight of 451.89 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 71274254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).