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

C20H25N5O3 — CID 137029521

IUPAC[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)[C@@H]1CCCO1
InChIInChI=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
InChIKeyJRKMOIZQFDOZBT-UGSOOPFHSA-N
MW383.45 g/mol
LogP1.65
Rot. Bonds3

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 CID137029521
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)[C@@H]1CCCO1
InChIInChI=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
InChIKeyJRKMOIZQFDOZBT-UGSOOPFHSA-N
XLogP1.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 137029524
1-[(2R,6R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 137029449
(3R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-ol
CID 162668961
(3R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azecan-3-ol
CID 137291772
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
CID 100853368
N-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 170700230
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 137029537
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-phenylpiperazin-2-one
CID 137029448
[(2R)-2,4-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 170205931
[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 124711560

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).