(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C85H93BBr2F6N24O5S — CID 162112347

About (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162112347) has the molecular formula C85H93BBr2F6N24O5S and a molecular weight of 1847.52 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 162112347
• Molecular Formula: C85H93BBr2F6N24O5S
• Molecular Weight: 1847.52 g/mol
• Exact Mass: 1844.58
• IUPAC Name: (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ccnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F
• InChI: InChI=1S/C27H28FN9.C23H23BrFN7.C17H21FN4.C10H17BN2O2.C8H4BrF3N2O3S/c1-27(29,21-3-5-23(28)6-4-21)22-15-30-26(31-16-22)36-11-9-35(10-12-36)24-7-8-32-37-18-19(13-25(24)37)20-14-33-34(2)17-20;1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h3-8,13-18H,9-12,29H2,1-2H3;2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;6-7H,1-5H3;1-4H/t27-;23-;17-;;/m000../s1
• InChIKey: ZGHWEHWEGCLHIE-NXNKEILYSA-N
• XLogP: 12.66
• TPSA: 320.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.52
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162112347) is (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ccnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.

What is the InChIKey of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ZGHWEHWEGCLHIE-NXNKEILYSA-N. The full InChI is InChI=1S/C27H28FN9.C23H23BrFN7.C17H21FN4.C10H17BN2O2.C8H4BrF3N2O3S/c1-27(29,21-3-5-23(28)6-4-21)22-15-30-26(31-16-22)36-11-9-35(10-12-36)24-7-8-32-37-18-19(13-25(24)37)20-14-33-34(2)17-20;1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h3-8,13-18H,9-12,29H2,1-2H3;2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;6-7H,1-5H3;1-4H/t27-;23-;17-;;/m000../s1.

What are the key properties of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1847.52 g/mol, XLogP of 12.66, 15 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).