4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile

C24H14F2N6 — CID 155511519

IUPAC4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIInChI=1S/C24H14F2N6/c25-20-11-18(17-5-1-15(13-27)2-6-17)12-21(26)23(20)31-22-9-10-29-24(32-22)30-19-7-3-16(14-28)4-8-19/h1-12H,(H2,29,30,31,32)
InChIKeyMGOSAGCMMBAHOF-UHFFFAOYSA-N
MW424.41 g/mol
LogP5.65
Rot. Bonds5

About 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile (PubChem CID 155511519) has the molecular formula C24H14F2N6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
PubChem CID155511519
Molecular FormulaC24H14F2N6
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIInChI=1S/C24H14F2N6/c25-20-11-18(17-5-1-15(13-27)2-6-17)12-21(26)23(20)31-22-9-10-29-24(32-22)30-19-7-3-16(14-28)4-8-19/h1-12H,(H2,29,30,31,32)
InChIKeyMGOSAGCMMBAHOF-UHFFFAOYSA-N
XLogP5.65
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile (CID 155511519) is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The InChIKey is MGOSAGCMMBAHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N6/c25-20-11-18(17-5-1-15(13-27)2-6-17)12-21(26)23(20)31-22-9-10-29-24(32-22)30-19-7-3-16(14-28)4-8-19/h1-12H,(H2,29,30,31,32).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile has a molecular weight of 424.41 g/mol, XLogP of 5.65, 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]-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 155511519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).