4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C29H33N7O3S — CID 118624286

About 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 118624286) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 118624286
• Molecular Formula: C29H33N7O3S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.24
• IUPAC Name: 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCN(C(=O)C6CCN(C)CC6)C5)c34)cc2)s1
• InChI: InChI=1S/C29H33N7O3S/c1-18-16-31-29(40-18)32-27(37)19-5-7-22(8-6-19)39-23-9-12-30-26-24(23)25(33-34-26)21-4-3-13-36(17-21)28(38)20-10-14-35(2)15-11-20/h5-9,12,16,20-21H,3-4,10-11,13-15,17H2,1-2H3,(H,30,33,34)(H,31,32,37)
• InChIKey: FAWYEZARVKLIQD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 118624286) is 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCN(C(=O)C6CCN(C)CC6)C5)c34)cc2)s1.

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

The InChIKey is FAWYEZARVKLIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-18-16-31-29(40-18)32-27(37)19-5-7-22(8-6-19)39-23-9-12-30-26-24(23)25(33-34-26)21-4-3-13-36(17-21)28(38)20-10-14-35(2)15-11-20/h5-9,12,16,20-21H,3-4,10-11,13-15,17H2,1-2H3,(H,30,33,34)(H,31,32,37).

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

4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 559.70 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).