2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

C22H26BrN5O3 — CID 59574270

IUPAC2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2C3CC4CC(C3)CC2(O)C4)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C22H26BrN5O3/c23-19-17(27-20-16-6-14-5-15(7-16)9-22(20,31)8-14)11-26-28(21(19)30)12-18(29)25-10-13-1-3-24-4-2-13/h1-4,11,14-16,20,27,31H,5-10,12H2,(H,25,29)
InChIKeyZDBFHIYRRJBXOO-UHFFFAOYSA-N
MW488.39 g/mol
LogP2.07
Rot. Bonds6

About 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 59574270) has the molecular formula C22H26BrN5O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID59574270
Molecular FormulaC22H26BrN5O3
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Name2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2C3CC4CC(C3)CC2(O)C4)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C22H26BrN5O3/c23-19-17(27-20-16-6-14-5-15(7-16)9-22(20,31)8-14)11-26-28(21(19)30)12-18(29)25-10-13-1-3-24-4-2-13/h1-4,11,14-16,20,27,31H,5-10,12H2,(H,25,29)
InChIKeyZDBFHIYRRJBXOO-UHFFFAOYSA-N
XLogP2.07
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 59574270) is 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cn1ncc(NC2C3CC4CC(C3)CC2(O)C4)c(Br)c1=O)NCc1ccncc1.
What is the InChIKey of 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is ZDBFHIYRRJBXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O3/c23-19-17(27-20-16-6-14-5-15(7-16)9-22(20,31)8-14)11-26-28(21(19)30)12-18(29)25-10-13-1-3-24-4-2-13/h1-4,11,14-16,20,27,31H,5-10,12H2,(H,25,29).
What are the key properties of 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 488.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 59574270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).