3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C27H36N8O4 — CID 122517786

About 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122517786) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 122517786
• Molecular Formula: C27H36N8O4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN(C(=O)O)C4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C27H36N8O4/c1-17(2)22-15-29-35-23(22)31-26(39-21-8-10-33(3)11-9-21)32-25(35)28-14-18-5-4-6-20(13-18)30-24(36)19-7-12-34(16-19)27(37)38/h4-6,13,15,17,19,21H,7-12,14,16H2,1-3H3,(H,30,36)(H,37,38)(H,28,31,32)
• InChIKey: GOFWSZVMEHAHIL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 137.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 122517786) is 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN(C(=O)O)C4)c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The InChIKey is GOFWSZVMEHAHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-17(2)22-15-29-35-23(22)31-26(39-21-8-10-33(3)11-9-21)32-25(35)28-14-18-5-4-6-20(13-18)30-24(36)19-7-12-34(16-19)27(37)38/h4-6,13,15,17,19,21H,7-12,14,16H2,1-3H3,(H,30,36)(H,37,38)(H,28,31,32).

What are the key properties of 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 536.64 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122517786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).