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

C62H72BBrCl2F2N18O2 — CID 159848309

About (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159848309) has the molecular formula C62H72BBrCl2F2N18O2 and a molecular weight of 1301.00 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;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159848309
• Molecular Formula: C62H72BBrCl2F2N18O2
• Molecular Weight: 1301.00 g/mol
• Exact Mass: 1298.47
• IUPAC Name: (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(Cl)Cl.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
• InChI: InChI=1S/C27H28FN9.C23H23BrFN7.C10H17BN2O2.C2H4Cl2/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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2(3)4/h3-8,13-18H,9-12,29H2,1-2H3;2-7,12-15H,8-11,26H2,1H3;6-7H,1-5H3;2H,1H3/t27-;23-;;/m00../s1
• InChIKey: NPPDIYJXVIZJDO-HNYZJQRLSA-N
• XLogP: 9.32
• TPSA: 205.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.00
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159848309) is (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(Cl)Cl.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.

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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is NPPDIYJXVIZJDO-HNYZJQRLSA-N. The full InChI is InChI=1S/C27H28FN9.C23H23BrFN7.C10H17BN2O2.C2H4Cl2/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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2(3)4/h3-8,13-18H,9-12,29H2,1-2H3;2-7,12-15H,8-11,26H2,1H3;6-7H,1-5H3;2H,1H3/t27-;23-;;/m00../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;1,1-dichloroethane;(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;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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1301.00 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 20 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;1,1-dichloroethane;(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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159848309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).