6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride

C55H79BBrClN10O2 — CID 157328661

About 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride

6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride (PubChem CID 157328661) has the molecular formula C55H79BBrClN10O2 and a molecular weight of 1038.47 g/mol. Its IUPAC name is 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
• PubChem CID: 157328661
• Molecular Formula: C55H79BBrClN10O2
• Molecular Weight: 1038.47 g/mol
• Exact Mass: 1036.54
• IUPAC Name: 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
• SMILES: Brc1cc2c(N3CCNCC3)ccnn2c1.C.CCN1CCC(c2ccc(-c3cc4c(N5CCNCC5)ccnn4c3)cc2)CC1.CCN1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cl
• InChI: InChI=1S/C24H31N5.C19H30BNO2.C11H13BrN4.CH4.ClH/c1-2-27-13-8-21(9-14-27)19-3-5-20(6-4-19)22-17-24-23(7-10-26-29(24)18-22)28-15-11-25-12-16-28;1-6-21-13-11-16(12-14-21)15-7-9-17(10-8-15)20-22-18(2,3)19(4,5)23-20;12-9-7-11-10(1-2-14-16(11)8-9)15-5-3-13-4-6-15;;/h3-7,10,17-18,21,25H,2,8-9,11-16H2,1H3;7-10,16H,6,11-14H2,1-5H3;1-2,7-8,13H,3-6H2;1H4;1H
• InChIKey: NZBNGFUNKPSNRF-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 90.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.47
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride?

The IUPAC name of 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride (CID 157328661) is 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride.

What is the SMILES notation for 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride?

The canonical SMILES for 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride is Brc1cc2c(N3CCNCC3)ccnn2c1.C.CCN1CCC(c2ccc(-c3cc4c(N5CCNCC5)ccnn4c3)cc2)CC1.CCN1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cl.

What is the InChIKey of 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride?

The InChIKey is NZBNGFUNKPSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.C19H30BNO2.C11H13BrN4.CH4.ClH/c1-2-27-13-8-21(9-14-27)19-3-5-20(6-4-19)22-17-24-23(7-10-26-29(24)18-22)28-15-11-25-12-16-28;1-6-21-13-11-16(12-14-21)15-7-9-17(10-8-15)20-22-18(2,3)19(4,5)23-20;12-9-7-11-10(1-2-14-16(11)8-9)15-5-3-13-4-6-15;;/h3-7,10,17-18,21,25H,2,8-9,11-16H2,1H3;7-10,16H,6,11-14H2,1-5H3;1-2,7-8,13H,3-6H2;1H4;1H.

What are the key properties of 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride?

6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride has a molecular weight of 1038.47 g/mol, XLogP of 9.36, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride is sourced from PubChem (CID 157328661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).