4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

C26H15ClFN5 — CID 71180949

IUPAC4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C26H15ClFN5/c27-22-13-20(8-9-23(22)28)31-26-21-12-18(17-5-3-16(14-29)4-6-17)7-10-24(21)32-25(33-26)19-2-1-11-30-15-19/h1-13,15H,(H,31,32,33)
InChIKeyMDKUWULNEYGVGW-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.77
Rot. Bonds4

About 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (PubChem CID 71180949) has the molecular formula C26H15ClFN5 and a molecular weight of 451.89 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
PubChem CID71180949
Molecular FormulaC26H15ClFN5
Molecular Weight451.89 g/mol
Exact Mass451.10
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C26H15ClFN5/c27-22-13-20(8-9-23(22)28)31-26-21-12-18(17-5-3-16(14-29)4-6-17)7-10-24(21)32-25(33-26)19-2-1-11-30-15-19/h1-13,15H,(H,31,32,33)
InChIKeyMDKUWULNEYGVGW-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 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (CID 71180949) is 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The InChIKey is MDKUWULNEYGVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFN5/c27-22-13-20(8-9-23(22)28)31-26-21-12-18(17-5-3-16(14-29)4-6-17)7-10-24(21)32-25(33-26)19-2-1-11-30-15-19/h1-13,15H,(H,31,32,33).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-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 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is sourced from PubChem (CID 71180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).