tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one

C121H105Cl2FN36O12 — CID 158622374

About tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one

tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one (PubChem CID 158622374) has the molecular formula C121H105Cl2FN36O12 and a molecular weight of 2345.31 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one
• PubChem CID: 158622374
• Molecular Formula: C121H105Cl2FN36O12
• Molecular Weight: 2345.31 g/mol
• Exact Mass: 2342.81
• IUPAC Name: tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one
• SMILES: COc1ccc2c(OCc3nnc4ccc(-c5ccc(CN)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(CNC(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(=O)n(C)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(N6CCCC6=O)c(F)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc6c(c5)CN(C)C6=O)nn34)ccnc2c1
• InChI: InChI=1S/C28H27ClN6O4.C25H21FN8O2.C24H20N8O2.C23H19ClN6O2.C21H18N8O2/c1-28(2,3)39-27(36)31-15-18-6-5-17(13-21(18)29)22-9-10-25-32-33-26(35(25)34-22)16-38-24-11-12-30-23-14-19(37-4)7-8-20(23)24;1-36-16-12-20-25(29-13-16)19(8-9-27-20)28-14-23-31-30-22-7-5-18(32-34(22)23)15-4-6-21(17(26)11-15)33-10-2-3-24(33)35;1-31-13-15-9-14(3-4-17(15)24(31)33)18-5-6-21-28-29-22(32(21)30-18)12-26-19-7-8-25-20-10-16(34-2)11-27-23(19)20;1-31-16-4-5-17-20(11-16)26-9-8-21(17)32-13-23-28-27-22-7-6-19(29-30(22)23)14-2-3-15(12-25)18(24)10-14;1-28-12-13(3-6-20(28)30)15-4-5-18-25-26-19(29(18)27-15)11-23-16-7-8-22-17-9-14(31-2)10-24-21(16)17/h5-14H,15-16H2,1-4H3,(H,31,36);4-9,11-13H,2-3,10,14H2,1H3,(H,27,28);3-11H,12-13H2,1-2H3,(H,25,26);2-11H,12-13,25H2,1H3;3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: HYDXEOJJGHQJKB-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 546.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.31
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one?

The IUPAC name of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one (CID 158622374) is tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one.

What is the SMILES notation for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one?

The canonical SMILES for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one is COc1ccc2c(OCc3nnc4ccc(-c5ccc(CN)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(CNC(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(=O)n(C)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(N6CCCC6=O)c(F)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc6c(c5)CN(C)C6=O)nn34)ccnc2c1.

What is the InChIKey of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one?

The InChIKey is HYDXEOJJGHQJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4.C25H21FN8O2.C24H20N8O2.C23H19ClN6O2.C21H18N8O2/c1-28(2,3)39-27(36)31-15-18-6-5-17(13-21(18)29)22-9-10-25-32-33-26(35(25)34-22)16-38-24-11-12-30-23-14-19(37-4)7-8-20(23)24;1-36-16-12-20-25(29-13-16)19(8-9-27-20)28-14-23-31-30-22-7-5-18(32-34(22)23)15-4-6-21(17(26)11-15)33-10-2-3-24(33)35;1-31-13-15-9-14(3-4-17(15)24(31)33)18-5-6-21-28-29-22(32(21)30-18)12-26-19-7-8-25-20-10-16(34-2)11-27-23(19)20;1-31-16-4-5-17-20(11-16)26-9-8-21(17)32-13-23-28-27-22-7-6-19(29-30(22)23)14-2-3-15(12-25)18(24)10-14;1-28-12-13(3-6-20(28)30)15-4-5-18-25-26-19(29(18)27-15)11-23-16-7-8-22-17-9-14(31-2)10-24-21(16)17/h5-14H,15-16H2,1-4H3,(H,31,36);4-9,11-13H,2-3,10,14H2,1H3,(H,27,28);3-11H,12-13H2,1-2H3,(H,25,26);2-11H,12-13,25H2,1H3;3-10,12H,11H2,1-2H3,(H,22,23).

What are the key properties of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one?

tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one has a molecular weight of 2345.31 g/mol, XLogP of 18.26, 29 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one;5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 158622374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).