3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide

C₂₆H₂₇N₇O₅ — CID 121436270

About 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide

3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 121436270) has the molecular formula C₂₆H₂₇N₇O₅ and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• PubChem CID: 121436270
• Molecular Formula: C₂₆H₂₇N₇O₅
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.21
• IUPAC Name: 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)c2)no1
• InChI: InChI=1S/C26H27N7O5/c1-16-11-21(30-38-16)29-23(34)18-3-2-4-19(12-18)33-22-20(13-28-33)25(36)32(15-27-22)14-26(37)7-9-31(10-8-26)24(35)17-5-6-17/h2-4,11-13,15,17,37H,5-10,14H2,1H3,(H,29,30,34)
• InChIKey: JZTQKRYLIOJCMD-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 148.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The IUPAC name of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 121436270) is 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

What is the SMILES notation for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The canonical SMILES for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)c2)no1.

What is the InChIKey of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The InChIKey is JZTQKRYLIOJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-16-11-21(30-38-16)29-23(34)18-3-2-4-19(12-18)33-22-20(13-28-33)25(36)32(15-27-22)14-26(37)7-9-31(10-8-26)24(35)17-5-6-17/h2-4,11-13,15,17,37H,5-10,14H2,1H3,(H,29,30,34).

What are the key properties of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 517.55 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 121436270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121436270 — identifiers, structure, computed properties (public domain)

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