3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile

C18H11FN6 — CID 22060756

IUPAC3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc(F)c(Nc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C18H11FN6/c19-16-11-22-18(24-15-6-2-4-13(8-15)10-21)25-17(16)23-14-5-1-3-12(7-14)9-20/h1-8,11H,(H2,22,23,24,25)
InChIKeyCTNLWPPHXCBEFQ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.85
Rot. Bonds4

About 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile

3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile (PubChem CID 22060756) has the molecular formula C18H11FN6 and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile
PubChem CID22060756
Molecular FormulaC18H11FN6
Molecular Weight330.33 g/mol
Exact Mass330.10
IUPAC Name3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc(F)c(Nc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C18H11FN6/c19-16-11-22-18(24-15-6-2-4-13(8-15)10-21)25-17(16)23-14-5-1-3-12(7-14)9-20/h1-8,11H,(H2,22,23,24,25)
InChIKeyCTNLWPPHXCBEFQ-UHFFFAOYSA-N
XLogP3.85
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile (CID 22060756) is 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2ncc(F)c(Nc3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CTNLWPPHXCBEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN6/c19-16-11-22-18(24-15-6-2-4-13(8-15)10-21)25-17(16)23-14-5-1-3-12(7-14)9-20/h1-8,11H,(H2,22,23,24,25).
What are the key properties of 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile?
3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile has a molecular weight of 330.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-cyanoanilino)-5-fluoropyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 22060756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).