4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine

C136H167BBrCl2F3N30O22 — CID 159652954

About 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine

4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 159652954) has the molecular formula C136H167BBrCl2F3N30O22 and a molecular weight of 2792.64 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• PubChem CID: 159652954
• Molecular Formula: C136H167BBrCl2F3N30O22
• Molecular Weight: 2792.64 g/mol
• Exact Mass: 2789.15
• IUPAC Name: 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• SMILES: C.C.CC.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CCO.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc([C@H]3COC(C)(C)O3)cn2)c1=O.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cnc([C@H](O)CO)cn2)c1=O.Cn1nc(Cl)cc(Br)c1=O.Cn1nc(Cl)cc(Nc2cnc([C@H]3COC(C)(C)O3)cn2)c1=O
• InChI: InChI=1S/C34H35FN6O5.C30H30FN7O5.C27H32BFN2O5.C14H16ClN5O3.C10H14N4O2.C10H16N4.C5H4BrClN2O.C2H6O.C2H6.2CH4/c1-33(2,3)21-12-20-16-37-41(32(44)30(20)24(35)13-21)27-9-7-8-22(23(27)17-42)25-14-26(31(43)40(6)39-25)38-29-11-10-19(15-36-29)28-18-45-34(4,5)46-28;1-30(2,3)17-8-16-11-34-38(29(43)27(16)20(31)9-17)24-7-5-6-18(19(24)14-39)21-10-22(28(42)37(4)36-21)35-26-13-32-23(12-33-26)25(41)15-40;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;1-14(2)22-7-10(23-14)9-5-17-12(6-16-9)18-8-4-11(15)19-20(3)13(8)21;1-12-4-6-13(7-5-12)9-2-3-10(11-8-9)14(15)16;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;1-9-5(10)3(6)2-4(7)8-9;1-2-3;1-2;;/h7-16,28,42H,17-18H2,1-6H3,(H,36,38);5-13,25,39-41H,14-15H2,1-4H3,(H,33,35);9-14H,15H2,1-8H3;4-6,10H,7H2,1-3H3,(H,17,18);2-3,8H,4-7H2,1H3;2-3,8H,4-7H2,1H3,(H2,11,12);2H,1H3;3H,2H2,1H3;1-2H3;2*1H4/t28-;25-;;10-;;;;;;;/m11.1......./s1
• InChIKey: MRUPHRICEQVDIQ-PVBNTWJYSA-N
• XLogP: 18.30
• TPSA: 635.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 51
• Rotatable Bonds: 23
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2792.64
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	51

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-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The IUPAC name of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 159652954) is 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

What is the SMILES notation for 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The canonical SMILES for 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine is C.C.CC.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CCO.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc([C@H]3COC(C)(C)O3)cn2)c1=O.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cnc([C@H](O)CO)cn2)c1=O.Cn1nc(Cl)cc(Br)c1=O.Cn1nc(Cl)cc(Nc2cnc([C@H]3COC(C)(C)O3)cn2)c1=O.

What is the InChIKey of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The InChIKey is MRUPHRICEQVDIQ-PVBNTWJYSA-N. The full InChI is InChI=1S/C34H35FN6O5.C30H30FN7O5.C27H32BFN2O5.C14H16ClN5O3.C10H14N4O2.C10H16N4.C5H4BrClN2O.C2H6O.C2H6.2CH4/c1-33(2,3)21-12-20-16-37-41(32(44)30(20)24(35)13-21)27-9-7-8-22(23(27)17-42)25-14-26(31(43)40(6)39-25)38-29-11-10-19(15-36-29)28-18-45-34(4,5)46-28;1-30(2,3)17-8-16-11-34-38(29(43)27(16)20(31)9-17)24-7-5-6-18(19(24)14-39)21-10-22(28(42)37(4)36-21)35-26-13-32-23(12-33-26)25(41)15-40;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;1-14(2)22-7-10(23-14)9-5-17-12(6-16-9)18-8-4-11(15)19-20(3)13(8)21;1-12-4-6-13(7-5-12)9-2-3-10(11-8-9)14(15)16;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;1-9-5(10)3(6)2-4(7)8-9;1-2-3;1-2;;/h7-16,28,42H,17-18H2,1-6H3,(H,36,38);5-13,25,39-41H,14-15H2,1-4H3,(H,33,35);9-14H,15H2,1-8H3;4-6,10H,7H2,1-3H3,(H,17,18);2-3,8H,4-7H2,1H3;2-3,8H,4-7H2,1H3,(H2,11,12);2H,1H3;3H,2H2,1H3;1-2H3;2*1H4/t28-;25-;;10-;;;;;;;/m11.1......./s1.

What are the key properties of 4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

4-bromo-6-chloro-2-methylpyridazin-3-one;6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 2792.64 g/mol, XLogP of 18.30, 23 rotatable bonds, 9 hydrogen bond donors, and 51 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-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one;6-tert-butyl-2-[3-[5-[[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]amino]-2-methylpyridazin-3-one;ethane;ethanol;methane;1-methyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 159652954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).