4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile

C21H13F2N5S — CID 162510864

IUPAC4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5S/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28)
InChIKeyULZXNXIQSIGWGU-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.84
Rot. Bonds5

About 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510864) has the molecular formula C21H13F2N5S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510864
Molecular FormulaC21H13F2N5S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5S/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28)
InChIKeyULZXNXIQSIGWGU-UHFFFAOYSA-N
XLogP5.84
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2,6-difluoro-4-thiophen-3-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-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile (CID 162510864) is 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ULZXNXIQSIGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5S/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28).
What are the key properties of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 405.43 g/mol, XLogP of 5.84, 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-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).