2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

C60H88BBrN16O6 — CID 159492852

About 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 159492852) has the molecular formula C60H88BBrN16O6 and a molecular weight of 1220.19 g/mol. Its IUPAC name is 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• PubChem CID: 159492852
• Molecular Formula: C60H88BBrN16O6
• Molecular Weight: 1220.19 g/mol
• Exact Mass: 1218.63
• IUPAC Name: 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC(C)N1CCN(c2cnc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cn2)CC1.CC(C)N1CCN(c2cnc(Br)cn2)CC1
• InChI: InChI=1S/C27H38N8O2.C22H33BN4O4.C11H17BrN4/c1-20(2)31-8-12-33(13-9-31)25-18-28-22(17-29-25)21-16-24-23(6-7-30-35(24)19-21)32-10-14-34(15-11-32)26(36)37-27(3,4)5;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-9(2)15-3-5-16(6-4-15)11-8-13-10(12)7-14-11/h6-7,16-20H,8-15H2,1-5H3;8-9,14-15H,10-13H2,1-7H3;7-9H,3-6H2,1-2H3
• InChIKey: LYKJFCWGNYOGJG-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 183.14 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.19
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (CID 159492852) is 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC(C)N1CCN(c2cnc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cn2)CC1.CC(C)N1CCN(c2cnc(Br)cn2)CC1.

What is the InChIKey of 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The InChIKey is LYKJFCWGNYOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2.C22H33BN4O4.C11H17BrN4/c1-20(2)31-8-12-33(13-9-31)25-18-28-22(17-29-25)21-16-24-23(6-7-30-35(24)19-21)32-10-14-34(15-11-32)26(36)37-27(3,4)5;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-9(2)15-3-5-16(6-4-15)11-8-13-10(12)7-14-11/h6-7,16-20H,8-15H2,1-5H3;8-9,14-15H,10-13H2,1-7H3;7-9H,3-6H2,1-2H3.

What are the key properties of 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 1220.19 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159492852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).