4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

C21H13F2N5O — CID 162510844

IUPAC4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccoc4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5O/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28)
InChIKeyGOEUSGKRJVAHGA-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.37
Rot. Bonds5

About 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510844) 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-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510844
Molecular FormulaC21H13F2N5O
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccoc4)cc3F)n2)cc1
InChIInChI=1S/C21H13F2N5O/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28)
InChIKeyGOEUSGKRJVAHGA-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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Related Compounds

4-{[4-(2,6-Difluoro-4-Methoxybenzene-1-Carbonyl)pyrimidin-2-Yl]amino}benzonitrile
CID 91758320
6-Amino-4-(furan-2-yl)-2,3'-bipyridine-5-carbonitrile
CID 663015
6-(furan-3-yl)-N-phenylquinazolin-4-amine
CID 3232653
6-(3-furanyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
CID 3234345
6-(3-furanyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 3235429
5-[4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethyl-phenyl]furan-2-carbonitrile
CID 5270801
4-[[4-[4-(Furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 58719799
4-[[4-[2,6-Difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510842
4-[[4-[2,6-Difluoro-4-(furan-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510845
4-[[4-[4-(1-Benzofuran-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510849
N-(4-fluorophenyl)-5-(furan-3-yl)pyrimidin-4-amine
CID 3233619
6-(furan-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233882

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510844) is 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccoc4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GOEUSGKRJVAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O/c22-17-9-15(14-6-8-29-12-14)10-18(23)20(17)27-19-5-7-25-21(28-19)26-16-3-1-13(11-24)2-4-16/h1-10,12H,(H2,25,26,27,28).
What are the key properties of 4-[[4-[2,6-difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-difluoro-4-(furan-3-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-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).