(3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

C93H91ClN24O13S3 — CID 158034385

About (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158034385) has the molecular formula C93H91ClN24O13S3 and a molecular weight of 1884.56 g/mol. Its IUPAC name is (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158034385
• Molecular Formula: C93H91ClN24O13S3
• Molecular Weight: 1884.56 g/mol
• Exact Mass: 1882.60
• IUPAC Name: (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC1CN(C(=O)c2ccc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)s2)CC(C)O1.CN1CCN(C(=O)c2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(-c4csc(C(=O)NC5CCCC5)c4)nn23)C(=O)N1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(Oc4cccc(Cl)c4)nn23)C(=O)N1
• InChI: InChI=1S/C25H26N6O4S.C24H25N7O3S.C24H24N6O3S.C20H16ClN5O3/c1-13-11-30(12-14(2)35-13)25(34)21-6-5-20(36-21)18-9-19(27-16-3-4-16)23-26-10-17(31(23)29-18)7-15-8-22(32)28-24(15)33;1-29-4-6-30(7-5-29)24(34)20-9-15(13-35-20)18-11-19(26-16-2-3-16)22-25-12-17(31(22)28-18)8-14-10-21(32)27-23(14)33;31-21-9-13(23(32)28-21)7-17-11-25-22-19(26-16-5-6-16)10-18(29-30(17)22)14-8-20(34-12-14)24(33)27-15-3-1-2-4-15;21-12-2-1-3-15(8-12)29-18-9-16(23-13-4-5-13)19-22-10-14(26(19)25-18)6-11-7-17(27)24-20(11)28/h5-7,9-10,13-14,16,27H,3-4,8,11-12H2,1-2H3,(H,28,32,33);8-9,11-13,16,26H,2-7,10H2,1H3,(H,27,32,33);7-8,10-12,15-16,26H,1-6,9H2,(H,27,33)(H,28,31,32);1-3,6,8-10,13,23H,4-5,7H2,(H,24,27,28)/b15-7+;14-8+;13-7+;11-6+
• InChIKey: FHOKAPVVPBOZLQ-FDDVODEPSA-N
• XLogP: 10.87
• TPSA: 444.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.56
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158034385) is (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is CC1CN(C(=O)c2ccc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)s2)CC(C)O1.CN1CCN(C(=O)c2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(-c4csc(C(=O)NC5CCCC5)c4)nn23)C(=O)N1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(Oc4cccc(Cl)c4)nn23)C(=O)N1.

What is the InChIKey of (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is FHOKAPVVPBOZLQ-FDDVODEPSA-N. The full InChI is InChI=1S/C25H26N6O4S.C24H25N7O3S.C24H24N6O3S.C20H16ClN5O3/c1-13-11-30(12-14(2)35-13)25(34)21-6-5-20(36-21)18-9-19(27-16-3-4-16)23-26-10-17(31(23)29-18)7-15-8-22(32)28-24(15)33;1-29-4-6-30(7-5-29)24(34)20-9-15(13-35-20)18-11-19(26-16-2-3-16)22-25-12-17(31(22)28-18)8-14-10-21(32)27-23(14)33;31-21-9-13(23(32)28-21)7-17-11-25-22-19(26-16-5-6-16)10-18(29-30(17)22)14-8-20(34-12-14)24(33)27-15-3-1-2-4-15;21-12-2-1-3-15(8-12)29-18-9-16(23-13-4-5-13)19-22-10-14(26(19)25-18)6-11-7-17(27)24-20(11)28/h5-7,9-10,13-14,16,27H,3-4,8,11-12H2,1-2H3,(H,28,32,33);8-9,11-13,16,26H,2-7,10H2,1H3,(H,27,32,33);7-8,10-12,15-16,26H,1-6,9H2,(H,27,33)(H,28,31,32);1-3,6,8-10,13,23H,4-5,7H2,(H,24,27,28)/b15-7+;14-8+;13-7+;11-6+.

What are the key properties of (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1884.56 g/mol, XLogP of 10.87, 21 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[6-(3-chlorophenoxy)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;N-cyclopentyl-4-[8-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]imidazo[1,2-b]pyridazin-6-yl]thiophene-2-carboxamide;(3E)-3-[[8-(cyclopropylamino)-6-[5-(2,6-dimethylmorpholine-4-carbonyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158034385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).