[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C₂₀H₂₅N₅O₃ — CID 137029521

About [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 137029521) has the molecular formula C₂₀H₂₅N₅O₃ and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
• PubChem CID: 137029521
• Molecular Formula: C₂₀H₂₅N₅O₃
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
• SMILES: C[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C20H25N5O3/c1-13-12-24(8-9-25(13)20(27)18-7-4-10-28-18)16-11-15(22-23-19(16)21)14-5-2-3-6-17(14)26/h2-3,5-6,11,13,18,26H,4,7-10,12H2,1H3,(H2,21,23)/t13-,18-/m0/s1
• InChIKey: JRKMOIZQFDOZBT-UGSOOPFHSA-N
• XLogP: 1.65
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The IUPAC name of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 137029521) is [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

What is the SMILES notation for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The canonical SMILES for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is C[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)[C@@H]1CCCO1.

What is the InChIKey of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The InChIKey is JRKMOIZQFDOZBT-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-12-24(8-9-25(13)20(27)18-7-4-10-28-18)16-11-15(22-23-19(16)21)14-5-2-3-6-17(14)26/h2-3,5-6,11,13,18,26H,4,7-10,12H2,1H3,(H2,21,23)/t13-,18-/m0/s1.

What are the key properties of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?

[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 137029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137029521 — identifiers, structure, computed properties (public domain)

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