ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H43ClN6O3S — CID 134399740

About ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134399740) has the molecular formula C37H43ClN6O3S and a molecular weight of 687.31 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 134399740
• Molecular Formula: C37H43ClN6O3S
• Molecular Weight: 687.31 g/mol
• Exact Mass: 686.28
• IUPAC Name: ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCN(C5CNC5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C37H43ClN6O3S/c1-7-46-36(45)32(47-37(3,4)5)29-21(2)16-28-33(30(29)22-8-10-25(38)11-9-22)48-35(41-28)24-17-27-31(42-43(6)34(27)40-18-24)23-12-14-44(15-13-23)26-19-39-20-26/h8-11,16-18,23,26,32,39H,7,12-15,19-20H2,1-6H3/t32-/m0/s1
• InChIKey: MUWQMMCQRINLAK-YTTGMZPUSA-N
• XLogP: 7.44
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.31
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134399740) is ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCN(C5CNC5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MUWQMMCQRINLAK-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43ClN6O3S/c1-7-46-36(45)32(47-37(3,4)5)29-21(2)16-28-33(30(29)22-8-10-25(38)11-9-22)48-35(41-28)24-17-27-31(42-43(6)34(27)40-18-24)23-12-14-44(15-13-23)26-19-39-20-26/h8-11,16-18,23,26,32,39H,7,12-15,19-20H2,1-6H3/t32-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 687.31 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[3-[1-(azetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134399740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).