4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C18H17N5O — CID 44580272

IUPAC4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(NCC4CCCO4)nn23)cc1
InChIInChI=1S/C18H17N5O/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h3-8,12,15H,1-2,9,11H2,(H,20,22)
InChIKeyXNXUAUVDPXAUGI-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.86
Rot. Bonds4

About 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 44580272) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID44580272
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(NCC4CCCO4)nn23)cc1
InChIInChI=1S/C18H17N5O/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h3-8,12,15H,1-2,9,11H2,(H,20,22)
InChIKeyXNXUAUVDPXAUGI-UHFFFAOYSA-N
XLogP2.86
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 44580272) is 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2cnc3ccc(NCC4CCCO4)nn23)cc1.
What is the InChIKey of 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is XNXUAUVDPXAUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h3-8,12,15H,1-2,9,11H2,(H,20,22).
What are the key properties of 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(oxolan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 44580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).