4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

C27H17ClFN5 — CID 71180987

IUPAC4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc12
InChIInChI=1S/C27H17ClFN5/c1-16-11-20(18-6-4-17(14-30)5-7-18)12-22-25(16)33-26(19-3-2-10-31-15-19)34-27(22)32-21-8-9-24(29)23(28)13-21/h2-13,15H,1H3,(H,32,33,34)
InChIKeyRPEWBYQCIJIOMU-UHFFFAOYSA-N
MW465.92 g/mol
LogP7.07
Rot. Bonds4

About 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (PubChem CID 71180987) has the molecular formula C27H17ClFN5 and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
PubChem CID71180987
Molecular FormulaC27H17ClFN5
Molecular Weight465.92 g/mol
Exact Mass465.12
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc12
InChIInChI=1S/C27H17ClFN5/c1-16-11-20(18-6-4-17(14-30)5-7-18)12-22-25(16)33-26(19-3-2-10-31-15-19)34-27(22)32-21-8-9-24(29)23(28)13-21/h2-13,15H,1H3,(H,32,33,34)
InChIKeyRPEWBYQCIJIOMU-UHFFFAOYSA-N
XLogP7.07
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 57.07
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)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (CID 71180987) is 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc12.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The InChIKey is RPEWBYQCIJIOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFN5/c1-16-11-20(18-6-4-17(14-30)5-7-18)12-22-25(16)33-26(19-3-2-10-31-15-19)34-27(22)32-21-8-9-24(29)23(28)13-21/h2-13,15H,1H3,(H,32,33,34).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
4-[4-(3-chloro-4-fluoroanilino)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile has a molecular weight of 465.92 g/mol, XLogP of 7.07, 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)-8-methyl-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is sourced from PubChem (CID 71180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).