4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile

C17H11N7 — CID 6539362

IUPAC4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C17H11N7/c18-10-12-3-5-13(6-4-12)22-17-19-9-7-15(23-17)14-11-21-24-16(14)2-1-8-20-24/h1-9,11H,(H,19,22,23)
InChIKeyYRSCDRTXWYUNBB-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.80
Rot. Bonds3

About 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile

4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 6539362) has the molecular formula C17H11N7 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile
PubChem CID6539362
Molecular FormulaC17H11N7
Molecular Weight313.32 g/mol
Exact Mass313.11
IUPAC Name4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C17H11N7/c18-10-12-3-5-13(6-4-12)22-17-19-9-7-15(23-17)14-11-21-24-16(14)2-1-8-20-24/h1-9,11H,(H,19,22,23)
InChIKeyYRSCDRTXWYUNBB-UHFFFAOYSA-N
XLogP2.80
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile (CID 6539362) is 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1.
What is the InChIKey of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is YRSCDRTXWYUNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7/c18-10-12-3-5-13(6-4-12)22-17-19-9-7-15(23-17)14-11-21-24-16(14)2-1-8-20-24/h1-9,11H,(H,19,22,23).
What are the key properties of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 6539362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).