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

C20H24N8O — CID 155594895

IUPAC5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCC(C)(O)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIInChI=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)
InChIKeyUTRNCMIWHVUOQC-UHFFFAOYSA-N
MW392.47 g/mol
LogP1.42
Rot. Bonds5

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 Name5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID155594895
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCC(C)(O)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIInChI=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)
InChIKeyUTRNCMIWHVUOQC-UHFFFAOYSA-N
XLogP1.42
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).