4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane

C109H144BBrCl2F2N26O12 — CID 160543886

About 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane

4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane (PubChem CID 160543886) has the molecular formula C109H144BBrCl2F2N26O12 and a molecular weight of 2210.14 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane.

Molecular Properties

• Compound Name: 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane
• PubChem CID: 160543886
• Molecular Formula: C109H144BBrCl2F2N26O12
• Molecular Weight: 2210.14 g/mol
• Exact Mass: 2207.01
• IUPAC Name: 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane
• SMILES: C.C.CC.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.CCN1CCN(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Cn1nc(Cl)cc(Br)c1=O
• InChI: InChI=1S/C35H39FN8O3.C27H32BFN2O5.C16H21ClN6O.C11H16N4O2.C11H18N4.C5H4BrClN2O.C2H6.2CH4/c1-6-42-12-14-43(15-13-42)24-10-11-31(37-20-24)39-29-18-28(40-41(5)33(29)46)25-8-7-9-30(26(25)21-45)44-34(47)32-22(19-38-44)16-23(17-27(32)36)35(2,3)4;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;1-3-22-6-8-23(9-7-22)12-4-5-15(18-11-12)19-13-10-14(17)20-21(2)16(13)24;1-2-13-5-7-14(8-6-13)10-3-4-11(12-9-10)15(16)17;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;1-9-5(10)3(6)2-4(7)8-9;1-2;;/h7-11,16-20,45H,6,12-15,21H2,1-5H3,(H,37,39);9-14H,15H2,1-8H3;4-5,10-11H,3,6-9H2,1-2H3,(H,18,19);3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);2H,1H3;1-2H3;2*1H4
• InChIKey: QXDWTQNPIVEBKZ-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 410.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.14
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane?

The IUPAC name of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane (CID 160543886) is 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane.

What is the SMILES notation for 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane?

The canonical SMILES for 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane is C.C.CC.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.CCN1CCN(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Cn1nc(Cl)cc(Br)c1=O.

What is the InChIKey of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane?

The InChIKey is QXDWTQNPIVEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O3.C27H32BFN2O5.C16H21ClN6O.C11H16N4O2.C11H18N4.C5H4BrClN2O.C2H6.2CH4/c1-6-42-12-14-43(15-13-42)24-10-11-31(37-20-24)39-29-18-28(40-41(5)33(29)46)25-8-7-9-30(26(25)21-45)44-34(47)32-22(19-38-44)16-23(17-27(32)36)35(2,3)4;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;1-3-22-6-8-23(9-7-22)12-4-5-15(18-11-12)19-13-10-14(17)20-21(2)16(13)24;1-2-13-5-7-14(8-6-13)10-3-4-11(12-9-10)15(16)17;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;1-9-5(10)3(6)2-4(7)8-9;1-2;;/h7-11,16-20,45H,6,12-15,21H2,1-5H3,(H,37,39);9-14H,15H2,1-8H3;4-5,10-11H,3,6-9H2,1-2H3,(H,18,19);3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);2H,1H3;1-2H3;2*1H4.

What are the key properties of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane?

4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane has a molecular weight of 2210.14 g/mol, XLogP of 15.69, 20 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one;ethane;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane is sourced from PubChem (CID 160543886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).