acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)

C160H165BBr3Cl4N29O8P2PdS2 — CID 159656376

About acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)

acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane) (PubChem CID 159656376) has the molecular formula C160H165BBr3Cl4N29O8P2PdS2 and a molecular weight of 3247.11 g/mol. Its IUPAC name is acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane).

Molecular Properties

• Compound Name: acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)
• PubChem CID: 159656376
• Molecular Formula: C160H165BBr3Cl4N29O8P2PdS2
• Molecular Weight: 3247.11 g/mol
• Exact Mass: 3239.77
• IUPAC Name: acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)
• SMILES: CC#N.Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(N(C(=O)OC(C)(C)C)C3CC3)c3ncc(Br)n3n2)cc1C.Cc1ccc(N)cc1C.Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C3CC3)c3nccn3n2)cc1C.Cc1ccc(Nc2cc(NC3CC3)c3ncc(-c4cc5ccccc5s4)n3n2)cc1C.Cc1ccc(Nc2cc(NC3CC3)c3ncc(Br)n3n2)cc1C.Cl[Pd]Cl.Clc1cc(Br)c2nccn2n1.Clc1cc(NC2CC2)c2nccn2n1.OB(O)c1cc2ccccc2s1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H34BrN5O4.C25H23N5S.C22H27N5O2.2C18H15P.C17H18BrN5.C9H9ClN4.C8H7BO2S.C8H11N.C6H3BrClN3.C2H3N.2ClH.Pd/c1-16-9-10-19(13-17(16)2)32(25(35)37-27(6,7)8)22-14-20(23-29-15-21(28)33(23)30-22)31(18-11-12-18)24(34)36-26(3,4)5;1-15-7-8-19(11-16(15)2)28-24-13-20(27-18-9-10-18)25-26-14-21(30(25)29-24)23-12-17-5-3-4-6-22(17)31-23;1-14-6-7-16(12-15(14)2)24-19-13-18(20-23-10-11-26(20)25-19)27(17-8-9-17)21(28)29-22(3,4)5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-4-13(7-11(10)2)21-16-8-14(20-12-5-6-12)17-19-9-15(18)23(17)22-16;10-8-5-7(12-6-1-2-6)9-11-3-4-14(9)13-8;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-6-3-4-8(9)5-7(6)2;7-4-3-5(8)10-11-2-1-9-6(4)11;1-2-3;;;/h9-10,13-15,18H,11-12H2,1-8H3;3-8,11-14,18,27H,9-10H2,1-2H3,(H,28,29);6-7,10-13,17H,8-9H2,1-5H3,(H,24,25);2*1-15H;3-4,7-9,12,20H,5-6H2,1-2H3,(H,21,22);3-6,12H,1-2H2;1-5,10-11H;3-5H,9H2,1-2H3;1-3H;1H3;2*1H;/q;;;;;;;;;;;;;+2/p-2
• InChIKey: MSFQHMHNWCFBMV-UHFFFAOYSA-L
• XLogP: 38.42
• TPSA: 432.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3247.11
LogP ≤ 5	38.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)?

The IUPAC name of acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane) (CID 159656376) is acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane).

What is the SMILES notation for acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)?

The canonical SMILES for acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane) is CC#N.Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(N(C(=O)OC(C)(C)C)C3CC3)c3ncc(Br)n3n2)cc1C.Cc1ccc(N)cc1C.Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C3CC3)c3nccn3n2)cc1C.Cc1ccc(Nc2cc(NC3CC3)c3ncc(-c4cc5ccccc5s4)n3n2)cc1C.Cc1ccc(Nc2cc(NC3CC3)c3ncc(Br)n3n2)cc1C.Cl[Pd]Cl.Clc1cc(Br)c2nccn2n1.Clc1cc(NC2CC2)c2nccn2n1.OB(O)c1cc2ccccc2s1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)?

The InChIKey is MSFQHMHNWCFBMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H34BrN5O4.C25H23N5S.C22H27N5O2.2C18H15P.C17H18BrN5.C9H9ClN4.C8H7BO2S.C8H11N.C6H3BrClN3.C2H3N.2ClH.Pd/c1-16-9-10-19(13-17(16)2)32(25(35)37-27(6,7)8)22-14-20(23-29-15-21(28)33(23)30-22)31(18-11-12-18)24(34)36-26(3,4)5;1-15-7-8-19(11-16(15)2)28-24-13-20(27-18-9-10-18)25-26-14-21(30(25)29-24)23-12-17-5-3-4-6-22(17)31-23;1-14-6-7-16(12-15(14)2)24-19-13-18(20-23-10-11-26(20)25-19)27(17-8-9-17)21(28)29-22(3,4)5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-4-13(7-11(10)2)21-16-8-14(20-12-5-6-12)17-19-9-15(18)23(17)22-16;10-8-5-7(12-6-1-2-6)9-11-3-4-14(9)13-8;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-6-3-4-8(9)5-7(6)2;7-4-3-5(8)10-11-2-1-9-6(4)11;1-2-3;;;/h9-10,13-15,18H,11-12H2,1-8H3;3-8,11-14,18,27H,9-10H2,1-2H3,(H,28,29);6-7,10-13,17H,8-9H2,1-5H3,(H,24,25);2*1-15H;3-4,7-9,12,20H,5-6H2,1-2H3,(H,21,22);3-6,12H,1-2H2;1-5,10-11H;3-5H,9H2,1-2H3;1-3H;1H3;2*1H;/q;;;;;;;;;;;;;+2/p-2.

What are the key properties of acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane)?

acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane) has a molecular weight of 3247.11 g/mol, XLogP of 38.42, 26 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-benzothiophen-2-ylboronic acid;3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;8-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-8-N-cyclopropyl-6-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine;tert-butyl N-[3-bromo-8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate;tert-butyl N-cyclopropyl-N-[6-(3,4-dimethylanilino)imidazo[1,2-b]pyridazin-8-yl]carbamate;6-chloro-N-cyclopropylimidazo[1,2-b]pyridazin-8-amine;dichloropalladium;3,4-dimethylaniline;bis(triphenylphosphane) is sourced from PubChem (CID 159656376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).