[4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C57H76B3BrN12O12 — CID 159797588

About [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159797588) has the molecular formula C57H76B3BrN12O12 and a molecular weight of 1233.65 g/mol. Its IUPAC name is [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159797588
• Molecular Formula: C57H76B3BrN12O12
• Molecular Weight: 1233.65 g/mol
• Exact Mass: 1232.52
• IUPAC Name: [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(B(O)O)cc3)c12.Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Br)cc3)c12
• InChI: InChI=1S/C22H25BN6O5.C22H23BrN6O3.C12H24B2O4.CH4/c1-15-19(27-22(30)34-11-8-28-6-9-33-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(3-5-18)23(31)32;1-15-19(27-22(30)32-11-8-28-6-9-31-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(23)3-5-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h2-5,13-14,26,31-32H,6-11H2,1H3,(H,27,30);2-5,13-14,26H,6-11H2,1H3,(H,27,30);1-8H3;1H4
• InChIKey: NJJFQKJKWISINN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 285.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.65
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159797588) is [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(B(O)O)cc3)c12.Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Br)cc3)c12.

What is the InChIKey of [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NJJFQKJKWISINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN6O5.C22H23BrN6O3.C12H24B2O4.CH4/c1-15-19(27-22(30)34-11-8-28-6-9-33-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(3-5-18)23(31)32;1-15-19(27-22(30)32-11-8-28-6-9-31-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(23)3-5-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h2-5,13-14,26,31-32H,6-11H2,1H3,(H,27,30);2-5,13-14,26H,6-11H2,1H3,(H,27,30);1-8H3;1H4.

What are the key properties of [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

[4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1233.65 g/mol, XLogP of 7.61, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-cyano-5-methyl-6-(2-morpholin-4-ylethoxycarbonylamino)pyrrolo[1,2-b]pyridazin-4-yl]amino]phenyl]boronic acid;methane;2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).