4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

C90H81Cl2N27O9 — CID 159642573

About 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159642573) has the molecular formula C90H81Cl2N27O9 and a molecular weight of 1755.72 g/mol. Its IUPAC name is 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 159642573
• Molecular Formula: C90H81Cl2N27O9
• Molecular Weight: 1755.72 g/mol
• Exact Mass: 1753.61
• IUPAC Name: 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: C/C(=C1/CC(=O)NC1=O)c1cnc2c(NC3CC3)cc(Nc3cccc(Cl)c3)nn12.COc1cccc(Nc2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1.N#Cc1ccc(CN2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)cc1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(Nc4cccc(Cl)c4)nn23)C(=O)N1
• InChI: InChI=1S/C28H25N9O2.C21H19ClN6O2.C21H20N6O3.C20H17ClN6O2/c29-16-19-6-8-20(9-7-19)18-35-10-12-36(13-11-35)27-33-25-22(14-21-15-24(38)32-26(21)39)17-30-37(25)28(34-27)31-23-4-2-1-3-5-23;1-11(15-8-19(29)26-21(15)30)17-10-23-20-16(24-13-5-6-13)9-18(27-28(17)20)25-14-4-2-3-12(22)7-14;1-30-16-4-2-3-14(9-16)24-18-10-17(23-13-5-6-13)20-22-11-15(27(20)26-18)7-12-8-19(28)25-21(12)29;21-12-2-1-3-14(8-12)24-17-9-16(23-13-4-5-13)19-22-10-15(27(19)26-17)6-11-7-18(28)25-20(11)29/h1-9,14,17H,10-13,15,18H2,(H,31,33,34)(H,32,38,39);2-4,7,9-10,13,24H,5-6,8H2,1H3,(H,25,27)(H,26,29,30);2-4,7,9-11,13,23H,5-6,8H2,1H3,(H,24,26)(H,25,28,29);1-3,6,8-10,13,23H,4-5,7H2,(H,24,26)(H,25,28,29)/b21-14+;15-11+;12-7+;11-6+
• InChIKey: MQNSMWRPSCVOHZ-JQMDWFFFSA-N
• XLogP: 11.63
• TPSA: 442.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1755.72
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159642573) is 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is C/C(=C1/CC(=O)NC1=O)c1cnc2c(NC3CC3)cc(Nc3cccc(Cl)c3)nn12.COc1cccc(Nc2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1.N#Cc1ccc(CN2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)cc1.O=C1C/C(=C\c2cnc3c(NC4CC4)cc(Nc4cccc(Cl)c4)nn23)C(=O)N1.

What is the InChIKey of 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is MQNSMWRPSCVOHZ-JQMDWFFFSA-N. The full InChI is InChI=1S/C28H25N9O2.C21H19ClN6O2.C21H20N6O3.C20H17ClN6O2/c29-16-19-6-8-20(9-7-19)18-35-10-12-36(13-11-35)27-33-25-22(14-21-15-24(38)32-26(21)39)17-30-37(25)28(34-27)31-23-4-2-1-3-5-23;1-11(15-8-19(29)26-21(15)30)17-10-23-20-16(24-13-5-6-13)9-18(27-28(17)20)25-14-4-2-3-12(22)7-14;1-30-16-4-2-3-14(9-16)24-18-10-17(23-13-5-6-13)20-22-11-15(27(20)26-18)7-12-8-19(28)25-21(12)29;21-12-2-1-3-14(8-12)24-17-9-16(23-13-4-5-13)19-22-10-15(27(19)26-17)6-11-7-18(28)25-20(11)29/h1-9,14,17H,10-13,15,18H2,(H,31,33,34)(H,32,38,39);2-4,7,9-10,13,24H,5-6,8H2,1H3,(H,25,27)(H,26,29,30);2-4,7,9-11,13,23H,5-6,8H2,1H3,(H,24,26)(H,25,28,29);1-3,6,8-10,13,23H,4-5,7H2,(H,24,26)(H,25,28,29)/b21-14+;15-11+;12-7+;11-6+.

What are the key properties of 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?

4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1755.72 g/mol, XLogP of 11.63, 22 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;(3E)-3-[1-[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]ethylidene]pyrrolidine-2,5-dione;(3E)-3-[[6-(3-chloroanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159642573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).