bis(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

C75H85F3N24O2S3 — CID 158199960

About bis(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

bis(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 158199960) has the molecular formula C75H85F3N24O2S3 and a molecular weight of 1507.87 g/mol. Its IUPAC name is bis(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: bis(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: 158199960
• Molecular Formula: C75H85F3N24O2S3
• Molecular Weight: 1507.87 g/mol
• Exact Mass: 1506.64
• IUPAC Name: bis(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.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/2C25H29FN8OS.C25H27FN8S/c2*1-3-19-24(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/h2*4-9,16H,3,10-15H2,1-2H3,(H2,27,35);5-10,17H,4,11-16H2,1,3H3
• InChIKey: GAURJOOQOXYGKT-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 248.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.87
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(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 bis(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 158199960) is bis(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 bis(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 bis(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.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 bis(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 GAURJOOQOXYGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29FN8OS.C25H27FN8S/c2*1-3-19-24(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/h2*4-9,16H,3,10-15H2,1-2H3,(H2,27,35);5-10,17H,4,11-16H2,1,3H3.

What are the key properties of bis(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?

bis(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 1507.87 g/mol, XLogP of 11.00, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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 158199960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).