(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H21N5O4S — CID 58196400

IUPAC(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1
InChIInChI=1S/C22H21N5O4S/c1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b15-8+
InChIKeyJNPKGZLMGWZVGR-OVCLIPMQSA-N
MW451.51 g/mol
LogP1.95
Rot. Bonds6

About (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196400) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196400
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1
InChIInChI=1S/C22H21N5O4S/c1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b15-8+
InChIKeyJNPKGZLMGWZVGR-OVCLIPMQSA-N
XLogP1.95
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196400) is (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1.
What is the InChIKey of (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JNPKGZLMGWZVGR-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b15-8+.
What are the key properties of (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 451.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).