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

C25H15F2N5O — CID 162510849

IUPAC4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1
InChIInChI=1S/C25H15F2N5O/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)
InChIKeyAFTYMKJRSRHGAD-UHFFFAOYSA-N
MW439.43 g/mol
LogP6.53
Rot. Bonds5

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

4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510849) has the molecular formula C25H15F2N5O and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510849
Molecular FormulaC25H15F2N5O
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1
InChIInChI=1S/C25H15F2N5O/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)
InChIKeyAFTYMKJRSRHGAD-UHFFFAOYSA-N
XLogP6.53
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510849) is 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is AFTYMKJRSRHGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N5O/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-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(1-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 439.43 g/mol, XLogP of 6.53, 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-benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).