4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

C25H15F2N5S — CID 162510851

IUPAC4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4csc5ccccc45)cc3F)n2)cc1
InChIInChI=1S/C25H15F2N5S/c26-20-11-16(19-14-33-22-4-2-1-3-18(19)22)12-21(27)24(20)31-23-9-10-29-25(32-23)30-17-7-5-15(13-28)6-8-17/h1-12,14H,(H2,29,30,31,32)
InChIKeyKCGBYQWBUWEDEB-UHFFFAOYSA-N
MW455.49 g/mol
LogP7.00
Rot. Bonds5

About 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510851) has the molecular formula C25H15F2N5S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510851
Molecular FormulaC25H15F2N5S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4csc5ccccc45)cc3F)n2)cc1
InChIInChI=1S/C25H15F2N5S/c26-20-11-16(19-14-33-22-4-2-1-3-18(19)22)12-21(27)24(20)31-23-9-10-29-25(32-23)30-17-7-5-15(13-28)6-8-17/h1-12,14H,(H2,29,30,31,32)
InChIKeyKCGBYQWBUWEDEB-UHFFFAOYSA-N
XLogP7.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

1-(4-(4-Amino-7-(pyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 11430894
1-(4-(4-Aminothieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-cyanophenyl)urea
CID 18451370
1-(4-(4-Aminothieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea
CID 18451372
4-[[4-[4-(1-Benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 126624548
2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768812
5-fluoro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768829
5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768834
4-[[4-(2,6-Difluoro-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510848
4-[[4-[4-(4-Aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510862
4-[[4-(2,6-Difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510864
Cathepsin C-IN-3
CID 163409158
7-(4-methylphenyl)-5-phenyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 1522534

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510851) is 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4csc5ccccc45)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KCGBYQWBUWEDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N5S/c26-20-11-16(19-14-33-22-4-2-1-3-18(19)22)12-21(27)24(20)31-23-9-10-29-25(32-23)30-17-7-5-15(13-28)6-8-17/h1-12,14H,(H2,29,30,31,32).
What are the key properties of 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 455.49 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).