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

C50H57F2N15O2S2 — CID 159841802

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 159841802) has the molecular formula C50H57F2N15O2S2 and a molecular weight of 1002.24 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
• PubChem CID: 159841802
• Molecular Formula: C50H57F2N15O2S2
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.42
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCNCC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H33FN8O2S.C22H24FN7S/c1-3-22-27(33(2)28-31-23(18-40-28)19-4-6-20(29)7-5-19)37-24(30-22)8-9-25(32-37)35-14-12-34(13-15-35)17-26(39)36-11-10-21(38)16-36;1-3-17-21(28(2)22-26-18(14-31-22)15-4-6-16(23)7-5-15)30-19(25-17)8-9-20(27-30)29-12-10-24-11-13-29/h4-9,18,21,38H,3,10-17H2,1-2H3;4-9,14,24H,3,10-13H2,1-2H3/t21-;/m0./s1
• InChIKey: NOTSEGUJEPVOCC-BOXHHOBZSA-N
• XLogP: 6.77
• TPSA: 154.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.24
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 159841802) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

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

The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCNCC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is NOTSEGUJEPVOCC-BOXHHOBZSA-N. The full InChI is InChI=1S/C28H33FN8O2S.C22H24FN7S/c1-3-22-27(33(2)28-31-23(18-40-28)19-4-6-20(29)7-5-19)37-24(30-22)8-9-25(32-37)35-14-12-34(13-15-35)17-26(39)36-11-10-21(38)16-36;1-3-17-21(28(2)22-26-18(14-31-22)15-4-6-16(23)7-5-15)30-19(25-17)8-9-20(27-30)29-12-10-24-11-13-29/h4-9,18,21,38H,3,10-17H2,1-2H3;4-9,14,24H,3,10-13H2,1-2H3/t21-;/m0./s1.

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 1002.24 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;N-(2-ethyl-6-piperazin-1-ylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 159841802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).