4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile

C22H14F2N6 — CID 162510843

IUPAC4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIInChI=1S/C22H14F2N6/c23-18-11-16(15-5-8-26-9-6-15)12-19(24)21(18)29-20-7-10-27-22(30-20)28-17-3-1-14(13-25)2-4-17/h1-12H,(H2,27,28,29,30)
InChIKeyCIIVXOPXIKFBCK-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.18
Rot. Bonds5

About 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510843) has the molecular formula C22H14F2N6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510843
Molecular FormulaC22H14F2N6
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIInChI=1S/C22H14F2N6/c23-18-11-16(15-5-8-26-9-6-15)12-19(24)21(18)29-20-7-10-27-22(30-20)28-17-3-1-14(13-25)2-4-17/h1-12H,(H2,27,28,29,30)
InChIKeyCIIVXOPXIKFBCK-UHFFFAOYSA-N
XLogP5.18
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile (CID 162510843) is 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CIIVXOPXIKFBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6/c23-18-11-16(15-5-8-26-9-6-15)12-19(24)21(18)29-20-7-10-27-22(30-20)28-17-3-1-14(13-25)2-4-17/h1-12H,(H2,27,28,29,30).
What are the key properties of 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 400.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).