tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C64H72BClN12O10 — CID 163870568

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 163870568) has the molecular formula C64H72BClN12O10 and a molecular weight of 1215.62 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 163870568
• Molecular Formula: C64H72BClN12O10
• Molecular Weight: 1215.62 g/mol
• Exact Mass: 1214.53
• IUPAC Name: tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(Cl)nn12
• InChI: InChI=1S/C29H30N6O4.C18H25BN2O4.C17H17ClN4O2/c1-6-38-27(36)24-16-31-26-23(33(5)17-19-11-8-7-9-12-19)15-22(32-35(24)26)21-18-34(28(37)39-29(2,3)4)25-20(21)13-10-14-30-25;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-3-24-17(23)14-10-19-16-13(9-15(18)20-22(14)16)21(2)11-12-7-5-4-6-8-12/h7-16,18H,6,17H2,1-5H3;8-11H,1-7H3;4-10H,3,11H2,1-2H3
• InChIKey: PKKPGTYBSROYOZ-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 226.16 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.62
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 163870568) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(Cl)nn12.

What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is PKKPGTYBSROYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C18H25BN2O4.C17H17ClN4O2/c1-6-38-27(36)24-16-31-26-23(33(5)17-19-11-8-7-9-12-19)15-22(32-35(24)26)21-18-34(28(37)39-29(2,3)4)25-20(21)13-10-14-30-25;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-3-24-17(23)14-10-19-16-13(9-15(18)20-22(14)16)21(2)11-12-7-5-4-6-8-12/h7-16,18H,6,17H2,1-5H3;8-11H,1-7H3;4-10H,3,11H2,1-2H3.

What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 1215.62 g/mol, XLogP of 11.66, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 163870568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).