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

C23H19N5S — CID 166633622

IUPAC4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccs2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5S/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyANBPWHFMDWQQML-UHFFFAOYSA-N
MW397.51 g/mol
LogP6.18
Rot. Bonds5

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

4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166633622) has the molecular formula C23H19N5S and a molecular weight of 397.51 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID166633622
Molecular FormulaC23H19N5S
Molecular Weight397.51 g/mol
Exact Mass397.14
IUPAC Name4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccs2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5S/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyANBPWHFMDWQQML-UHFFFAOYSA-N
XLogP6.18
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2,6-dimethyl-4-thiophen-2-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-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile (CID 166633622) is 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cccs2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ANBPWHFMDWQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5S/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,6-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 397.51 g/mol, XLogP of 6.18, 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-dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166633622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).