[(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol

C28H37FN8OS2 — CID 126690078

About [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol

[(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol (PubChem CID 126690078) has the molecular formula C28H37FN8OS2 and a molecular weight of 584.79 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol
• PubChem CID: 126690078
• Molecular Formula: C28H37FN8OS2
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.25
• IUPAC Name: [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol
• SMILES: CCc1nc2ccc(N3CCN(SCCCN(C)C)[C@H](CO)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H37FN8OS2/c1-5-23-27(34(4)28-31-24(19-39-28)20-7-9-21(29)10-8-20)37-25(30-23)11-12-26(32-37)35-14-15-36(22(17-35)18-38)40-16-6-13-33(2)3/h7-12,19,22,38H,5-6,13-18H2,1-4H3/t22-/m0/s1
• InChIKey: HBPXGTFVPKTFKX-QFIPXVFZSA-N
• XLogP: 4.41
• TPSA: 76.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol?

The IUPAC name of [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol (CID 126690078) is [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol is CCc1nc2ccc(N3CCN(SCCCN(C)C)[C@H](CO)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol?

The InChIKey is HBPXGTFVPKTFKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37FN8OS2/c1-5-23-27(34(4)28-31-24(19-39-28)20-7-9-21(29)10-8-20)37-25(30-23)11-12-26(32-37)35-14-15-36(22(17-35)18-38)40-16-6-13-33(2)3/h7-12,19,22,38H,5-6,13-18H2,1-4H3/t22-/m0/s1.

What are the key properties of [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol?

[(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol has a molecular weight of 584.79 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 126690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).