5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile

C20H24N8O — CID 155594895

About 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile

5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 155594895) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 155594895
• Molecular Formula: C20H24N8O
• Molecular Weight: 392.47 g/mol
• Exact Mass: 392.21
• IUPAC Name: 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: CC(C)(O)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
• InChI: InChI=1S/C20H24N8O/c1-20(2,29)6-3-16-17(24-11-14-4-7-22-8-5-14)9-18(28-27-16)26-19-13-23-15(10-21)12-25-19/h9,12-14,22,29H,4-5,7-8,11H2,1-2H3,(H2,24,25,26,28)
• InChIKey: UTRNCMIWHVUOQC-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 131.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.47
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 155594895) is 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile is CC(C)(O)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1.

What is the InChIKey of 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is UTRNCMIWHVUOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O/c1-20(2,29)6-3-16-17(24-11-14-4-7-22-8-5-14)9-18(28-27-16)26-19-13-23-15(10-21)12-25-19/h9,12-14,22,29H,4-5,7-8,11H2,1-2H3,(H2,24,25,26,28).

What are the key properties of 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?

5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 392.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 155594895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).