(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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine

C55H66Br2F6N14O3S — CID 158019749

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine

(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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine (PubChem CID 158019749) has the molecular formula C55H66Br2F6N14O3S and a molecular weight of 1278.10 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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine.

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
• PubChem CID: 158019749
• Molecular Formula: C55H66Br2F6N14O3S
• Molecular Weight: 1278.10 g/mol
• Exact Mass: 1275.35
• 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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
• SMILES: CCN(CC)CC.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C23H23BrFN7.C17H21FN4.C8H4BrF3N2O3S.C6H15N.CH3F/c1-23(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;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;1-4-7(5-2)6-3;1-2/h2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;1-4H;4-6H2,1-3H3;1H3/t23-;17-;;;/m00.../s1/i;;;;1D
• InChIKey: FFXLZAIDSLWVRN-AELPXMMRSA-N
• XLogP: 10.66
• TPSA: 194.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.10
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine (CID 158019749) 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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine.

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine is CCN(CC)CC.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.[2H]CF.

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

The InChIKey is FFXLZAIDSLWVRN-AELPXMMRSA-N. The full InChI is InChI=1S/C23H23BrFN7.C17H21FN4.C8H4BrF3N2O3S.C6H15N.CH3F/c1-23(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;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;1-4-7(5-2)6-3;1-2/h2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;1-4H;4-6H2,1-3H3;1H3/t23-;17-;;;/m00.../s1/i;;;;1D.

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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine?

(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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine has a molecular weight of 1278.10 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 17 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;deuterio(fluoro)methane;N,N-diethylethanamine;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine is sourced from PubChem (CID 158019749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).