1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C19H25N5O3 — CID 137029423

IUPAC1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C19H25N5O3/c1-12-11-23(8-9-24(12)18(26)19(2,3)27)15-10-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,10,12,25,27H,8-9,11H2,1-3H3,(H2,20,22)/t12-/m0/s1
InChIKeyXTIIYVFZJVOMKQ-LBPRGKRZSA-N
MW371.44 g/mol
LogP1.24
Rot. Bonds3

About 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 137029423) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID137029423
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C19H25N5O3/c1-12-11-23(8-9-24(12)18(26)19(2,3)27)15-10-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,10,12,25,27H,8-9,11H2,1-3H3,(H2,20,22)/t12-/m0/s1
InChIKeyXTIIYVFZJVOMKQ-LBPRGKRZSA-N
XLogP1.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Gne-064
CID 137029447
Sgc-smarca-brdviii
CID 137045929
SMARCA-BD ligand 1 for Protac
CID 137045944
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
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
(3S,4R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-3,4-diol
CID 162670244
US10308614, Example 76
CID 137029391

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 137029423) is 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C(C)(C)O.
What is the InChIKey of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is XTIIYVFZJVOMKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12-11-23(8-9-24(12)18(26)19(2,3)27)15-10-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,10,12,25,27H,8-9,11H2,1-3H3,(H2,20,22)/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 371.44 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 137029423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).