1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone

C116H114F3N25O11S5 — CID 157223931

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone (PubChem CID 157223931) has the molecular formula C116H114F3N25O11S5 and a molecular weight of 2251.68 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone
• PubChem CID: 157223931
• Molecular Formula: C116H114F3N25O11S5
• Molecular Weight: 2251.68 g/mol
• Exact Mass: 2249.77
• IUPAC Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone
• SMILES: CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc2ccsc12.CC(=O)c1nnc(Nc2ccc(CS(C)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(-c2cccnc2)ccc1F.CC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2cnn(C(C)C)c2)cc1NCc1cccc2ccsc12
• InChI: InChI=1S/C30H30FN7O2.C23H22N4O3S2.C21H19FN4O3S.C21H21FN4O2S.C21H22N6OS/c1-20(39)30-28(33-19-24-16-22(5-10-27(24)31)23-4-3-11-32-18-23)17-29(35-36-30)34-25-6-8-26(9-7-25)38-14-12-37(13-15-38)21(2)40;1-15(28)22-20(24-13-18-5-3-4-17-10-11-31-23(17)18)12-21(26-27-22)25-19-8-6-16(7-9-19)14-32(2,29)30;1-13(27)21-19(23-10-14-3-2-4-17(22)7-14)9-20(25-26-21)24-18-6-5-15-11-30(28,29)12-16(15)8-18;1-14(27)21-19(23-12-16-4-3-5-17(22)10-16)11-20(25-26-21)24-18-8-6-15(7-9-18)13-29(2)28;1-13(2)27-12-17(11-23-27)24-19-9-18(20(14(3)28)26-25-19)22-10-16-6-4-5-15-7-8-29-21(15)16/h3-11,16-18H,12-15,19H2,1-2H3,(H2,33,34,35);3-12H,13-14H2,1-2H3,(H2,24,25,26);2-9H,10-12H2,1H3,(H2,23,24,25);3-11H,12-13H2,1-2H3,(H2,23,24,25);4-9,11-13H,10H2,1-3H3,(H2,22,24,25)
• InChIKey: ATHXFSBRTQZHSD-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 474.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.68
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone?

The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone (CID 157223931) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone?

The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc2ccsc12.CC(=O)c1nnc(Nc2ccc(CS(C)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(-c2cccnc2)ccc1F.CC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2cnn(C(C)C)c2)cc1NCc1cccc2ccsc12.

What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone?

The InChIKey is ATHXFSBRTQZHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2.C23H22N4O3S2.C21H19FN4O3S.C21H21FN4O2S.C21H22N6OS/c1-20(39)30-28(33-19-24-16-22(5-10-27(24)31)23-4-3-11-32-18-23)17-29(35-36-30)34-25-6-8-26(9-7-25)38-14-12-37(13-15-38)21(2)40;1-15(28)22-20(24-13-18-5-3-4-17-10-11-31-23(17)18)12-21(26-27-22)25-19-8-6-16(7-9-19)14-32(2,29)30;1-13(27)21-19(23-10-14-3-2-4-17(22)7-14)9-20(25-26-21)24-18-6-5-15-11-30(28,29)12-16(15)8-18;1-14(27)21-19(23-12-16-4-3-5-17(22)10-16)11-20(25-26-21)24-18-8-6-15(7-9-18)13-29(2)28;1-13(2)27-12-17(11-23-27)24-19-9-18(20(14(3)28)26-25-19)22-10-16-6-4-5-15-7-8-29-21(15)16/h3-11,16-18H,12-15,19H2,1-2H3,(H2,33,34,35);3-12H,13-14H2,1-2H3,(H2,24,25,26);2-9H,10-12H2,1H3,(H2,23,24,25);3-11H,12-13H2,1-2H3,(H2,23,24,25);4-9,11-13H,10H2,1-3H3,(H2,22,24,25).

What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone?

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone has a molecular weight of 2251.68 g/mol, XLogP of 22.38, 37 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfinylmethyl)anilino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 157223931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).