4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

C29H28N8O3 — CID 118623440

About 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118623440) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 118623440
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCCN(C(=O)C6(C#N)CC6)C5)c34)cc2)c1
• InChI: InChI=1S/C29H28N8O3/c1-18-8-12-31-23(15-18)34-27(38)19-4-6-21(7-5-19)40-22-9-13-32-25-24(22)26(36-35-25)33-20-3-2-14-37(16-20)28(39)29(17-30)10-11-29/h4-9,12-13,15,20H,2-3,10-11,14,16H2,1H3,(H,31,34,38)(H2,32,33,35,36)
• InChIKey: XPEFKOLNXBHSPZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 148.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (CID 118623440) is 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCCN(C(=O)C6(C#N)CC6)C5)c34)cc2)c1.

What is the InChIKey of 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is XPEFKOLNXBHSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-18-8-12-31-23(15-18)34-27(38)19-4-6-21(7-5-19)40-22-9-13-32-25-24(22)26(36-35-25)33-20-3-2-14-37(16-20)28(39)29(17-30)10-11-29/h4-9,12-13,15,20H,2-3,10-11,14,16H2,1H3,(H,31,34,38)(H2,32,33,35,36).

What are the key properties of 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?

4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 536.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118623440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).