4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C18H19N5O — CID 6419800

IUPAC4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIInChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyCQZVJEKKNHOFNB-OAHLLOKOSA-N
MW321.38 g/mol
LogP2.70
Rot. Bonds5

About 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 6419800) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID6419800
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIInChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyCQZVJEKKNHOFNB-OAHLLOKOSA-N
XLogP2.70
TPSA86.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 6419800) is 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1.
What is the InChIKey of 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is CQZVJEKKNHOFNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 6419800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).