4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile

C24H15FN6 — CID 155552933

IUPAC4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(-c4ccc(C#N)cc4)c(F)c3)n2)cc1
InChIInChI=1S/C24H15FN6/c25-22-13-20(9-10-21(22)18-5-1-16(14-26)2-6-18)29-23-11-12-28-24(31-23)30-19-7-3-17(15-27)4-8-19/h1-13H,(H2,28,29,30,31)
InChIKeyYMDCHOSJZRLZDN-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.51
Rot. Bonds5

About 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile (PubChem CID 155552933) has the molecular formula C24H15FN6 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
PubChem CID155552933
Molecular FormulaC24H15FN6
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(-c4ccc(C#N)cc4)c(F)c3)n2)cc1
InChIInChI=1S/C24H15FN6/c25-22-13-20(9-10-21(22)18-5-1-16(14-26)2-6-18)29-23-11-12-28-24(31-23)30-19-7-3-17(15-27)4-8-19/h1-13H,(H2,28,29,30,31)
InChIKeyYMDCHOSJZRLZDN-UHFFFAOYSA-N
XLogP5.51
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile (CID 155552933) is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3ccc(-c4ccc(C#N)cc4)c(F)c3)n2)cc1.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile?
The InChIKey is YMDCHOSJZRLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN6/c25-22-13-20(9-10-21(22)18-5-1-16(14-26)2-6-18)29-23-11-12-28-24(31-23)30-19-7-3-17(15-27)4-8-19/h1-13H,(H2,28,29,30,31).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile has a molecular weight of 406.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 155552933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).