3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

C50H56F2N16OS2 — CID 157427071

About 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 157427071) has the molecular formula C50H56F2N16OS2 and a molecular weight of 999.24 g/mol. Its IUPAC name is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
• PubChem CID: 157427071
• Molecular Formula: C50H56F2N16OS2
• Molecular Weight: 999.24 g/mol
• Exact Mass: 998.42
• IUPAC Name: 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
• SMILES: CCc1nc2ccc(N3CCN(CCC(N)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.[C-]#[N+]CCN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1
• InChI: InChI=1S/C25H29FN8OS.C25H27FN8S/c1-3-19-24(31(2)25-29-20(16-36-25)17-4-6-18(26)7-5-17)34-22(28-19)8-9-23(30-34)33-14-12-32(13-15-33)11-10-21(27)35;1-4-20-24(31(3)25-29-21(17-35-25)18-5-7-19(26)8-6-18)34-22(28-20)9-10-23(30-34)33-15-13-32(14-16-33)12-11-27-2/h4-9,16H,3,10-15H2,1-2H3,(H2,27,35);5-10,17H,4,11-16H2,1,3H3
• InChIKey: BQBVUCVXTJCHML-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 153.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.24
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?

The IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 157427071) is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?

The canonical SMILES for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(N3CCN(CCC(N)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.[C-]#[N+]CCN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1.

What is the InChIKey of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?

The InChIKey is BQBVUCVXTJCHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8OS.C25H27FN8S/c1-3-19-24(31(2)25-29-20(16-36-25)17-4-6-18(26)7-5-17)34-22(28-19)8-9-23(30-34)33-14-12-32(13-15-33)11-10-21(27)35;1-4-20-24(31(3)25-29-21(17-35-25)18-5-7-19(26)8-6-18)34-22(28-20)9-10-23(30-34)33-15-13-32(14-16-33)12-11-27-2/h4-9,16H,3,10-15H2,1-2H3,(H2,27,35);5-10,17H,4,11-16H2,1,3H3.

What are the key properties of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?

3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 999.24 g/mol, XLogP of 7.68, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]propanamide;N-[2-ethyl-6-[4-(2-isocyanoethyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 157427071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).