4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C30H30N6O3S — CID 118623750

About 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 118623750) has the molecular formula C30H30N6O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 118623750
• Molecular Formula: C30H30N6O3S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1
• InChI: InChI=1S/C30H30N6O3S/c1-19-16-33-30(40-19)34-29(37)21-7-11-24(12-8-21)39-25-13-15-32-28-26(25)27(22-4-3-14-31-17-22)35-36(28)18-20-5-9-23(38-2)10-6-20/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,33,34,37)
• InChIKey: FIIRPIOCSSJYHE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 118623750) is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.

What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is FIIRPIOCSSJYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S/c1-19-16-33-30(40-19)34-29(37)21-7-11-24(12-8-21)39-25-13-15-32-28-26(25)27(22-4-3-14-31-17-22)35-36(28)18-20-5-9-23(38-2)10-6-20/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,33,34,37).

What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 554.68 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118623750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).