1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone

C118H124F3N29O14S4 — CID 160552998

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone (PubChem CID 160552998) has the molecular formula C118H124F3N29O14S4 and a molecular weight of 2357.74 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone
• PubChem CID: 160552998
• Molecular Formula: C118H124F3N29O14S4
• Molecular Weight: 2357.74 g/mol
• Exact Mass: 2355.87
• IUPAC Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone
• SMILES: CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(S(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(CS(C)(=O)=O)cc4)nnc3C(C)=O)CC2)nc1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nnc3C(C)=O)CC2)nc1
• InChI: InChI=1S/C29H33N9O2.C25H27N7O3S.C23H24FN5O3S.C21H21FN4O3S.C20H19FN4O3S/c1-20(39)29-26(32-23-10-12-38(13-11-23)28-9-6-24(30-3)19-31-28)18-27(34-35-29)33-22-4-7-25(8-5-22)37-16-14-36(15-17-37)21(2)40;1-17(33)25-22(28-20-10-12-32(13-11-20)24-9-8-21(26-2)15-27-24)14-23(30-31-25)29-19-6-4-18(5-7-19)16-36(3,34)35;1-16(30)23-21(25-15-17-3-2-4-18(24)13-17)14-22(27-28-23)26-19-5-7-20(8-6-19)29-9-11-33(31,32)12-10-29;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)13-30(2,28)29;1-13(26)20-18(22-12-14-4-3-5-15(21)10-14)11-19(24-25-20)23-16-6-8-17(9-7-16)29(2,27)28/h4-9,18-19,23H,10-17H2,1-2H3,(H2,32,33,34);4-9,14-15,20H,10-13,16H2,1,3H3,(H2,28,29,30);2-8,13-14H,9-12,15H2,1H3,(H2,25,26,27);3-11H,12-13H2,1-2H3,(H2,23,24,25);3-11H,12H2,1-2H3,(H2,22,23,24)
• InChIKey: QYHWWLUSAGWAHW-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 538.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.74
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone (CID 160552998) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(S(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(CS(C)(=O)=O)cc4)nnc3C(C)=O)CC2)nc1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nnc3C(C)=O)CC2)nc1.

What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The InChIKey is QYHWWLUSAGWAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2.C25H27N7O3S.C23H24FN5O3S.C21H21FN4O3S.C20H19FN4O3S/c1-20(39)29-26(32-23-10-12-38(13-11-23)28-9-6-24(30-3)19-31-28)18-27(34-35-29)33-22-4-7-25(8-5-22)37-16-14-36(15-17-37)21(2)40;1-17(33)25-22(28-20-10-12-32(13-11-20)24-9-8-21(26-2)15-27-24)14-23(30-31-25)29-19-6-4-18(5-7-19)16-36(3,34)35;1-16(30)23-21(25-15-17-3-2-4-18(24)13-17)14-22(27-28-23)26-19-5-7-20(8-6-19)29-9-11-33(31,32)12-10-29;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)13-30(2,28)29;1-13(26)20-18(22-12-14-4-3-5-15(21)10-14)11-19(24-25-20)23-16-6-8-17(9-7-16)29(2,27)28/h4-9,18-19,23H,10-17H2,1-2H3,(H2,32,33,34);4-9,14-15,20H,10-13,16H2,1,3H3,(H2,28,29,30);2-8,13-14H,9-12,15H2,1H3,(H2,25,26,27);3-11H,12-13H2,1-2H3,(H2,23,24,25);3-11H,12H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone has a molecular weight of 2357.74 g/mol, XLogP of 18.82, 37 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]pyridazin-3-yl]ethanone;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 160552998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).