1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone

C23H25N5O2 — CID 137029421

IUPAC1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m0/s1
InChIKeyXFBSSWRILFNOBS-SFHVURJKSA-N
MW403.49 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone

1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone (PubChem CID 137029421) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
PubChem CID137029421
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m0/s1
InChIKeyXFBSSWRILFNOBS-SFHVURJKSA-N
XLogP2.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

Gne-064
CID 137029447
Sgc-smarca-brdviii
CID 137045929
SMARCA-BD ligand 1 for Protac
CID 137045944
2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 154573640
1-[3-Azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
CID 154573641
US10308614, Example 45
CID 137029366
2-(6-Amino-5-(pyrrolidin-
CID 137029371
US10308614, Example 6
CID 137029398
US10308614, Example 8
CID 137029438
2-(6-Amino-5-(piperidin-1-yl)pyridazin-3-yl)phenol
CID 137045907
(3S,4S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-3,4-diol
CID 162645940
(3R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-ol
CID 162668961

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone (CID 137029421) is 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The InChIKey is XFBSSWRILFNOBS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone has a molecular weight of 403.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone is sourced from PubChem (CID 137029421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).