4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

C21H13F2N5O — CID 162510845

IUPAC4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccco4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5O/c22-16-10-14(18-2-1-9-29-18)11-17(23)20(16)27-19-7-8-25-21(28-19)26-15-5-3-13(12-24)4-6-15/h1-11H,(H2,25,26,27,28)
InChIKeyBNKONPKSPQQQJH-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.37
Rot. Bonds5

About 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510845) has the molecular formula C21H13F2N5O and a molecular weight of 389.37 g/mol. Its IUPAC name is 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510845
Molecular FormulaC21H13F2N5O
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccco4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5O/c22-16-10-14(18-2-1-9-29-18)11-17(23)20(16)27-19-7-8-25-21(28-19)26-15-5-3-13(12-24)4-6-15/h1-11H,(H2,25,26,27,28)
InChIKeyBNKONPKSPQQQJH-UHFFFAOYSA-N
XLogP5.37
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510845) is 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccco4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BNKONPKSPQQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O/c22-16-10-14(18-2-1-9-29-18)11-17(23)20(16)27-19-7-8-25-21(28-19)26-15-5-3-13(12-24)4-6-15/h1-11H,(H2,25,26,27,28).
What are the key properties of 4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 389.37 g/mol, XLogP of 5.37, 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-difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).