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

C23H15ClFN5 — CID 67298078

IUPAC4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
SMILESN#CCC=Cc1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H15ClFN5/c24-19-13-17(7-8-20(19)25)28-23-18-12-15(4-1-2-10-26)6-9-21(18)29-22(30-23)16-5-3-11-27-14-16/h1,3-9,11-14H,2H2,(H,28,29,30)
InChIKeyWWKNYYMIQKXWNL-UHFFFAOYSA-N
MW415.86 g/mol
LogP6.15
Rot. Bonds5

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

4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile (PubChem CID 67298078) has the molecular formula C23H15ClFN5 and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
PubChem CID67298078
Molecular FormulaC23H15ClFN5
Molecular Weight415.86 g/mol
Exact Mass415.10
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
SMILESN#CCC=Cc1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H15ClFN5/c24-19-13-17(7-8-20(19)25)28-23-18-12-15(4-1-2-10-26)6-9-21(18)29-22(30-23)16-5-3-11-27-14-16/h1,3-9,11-14H,2H2,(H,28,29,30)
InChIKeyWWKNYYMIQKXWNL-UHFFFAOYSA-N
XLogP6.15
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.86
LogP ≤ 56.15
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]but-3-enenitrile?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile (CID 67298078) is 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile is N#CCC=Cc1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile?
The InChIKey is WWKNYYMIQKXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5/c24-19-13-17(7-8-20(19)25)28-23-18-12-15(4-1-2-10-26)6-9-21(18)29-22(30-23)16-5-3-11-27-14-16/h1,3-9,11-14H,2H2,(H,28,29,30).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile?
4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile has a molecular weight of 415.86 g/mol, XLogP of 6.15, 5 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]but-3-enenitrile is sourced from PubChem (CID 67298078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).