[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate

C23H29N7O5S — CID 140845878

About [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate

[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate (PubChem CID 140845878) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate
• PubChem CID: 140845878
• Molecular Formula: C23H29N7O5S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.20
• IUPAC Name: [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cccc(C(=O)NOC(=O)N4CCCCC4)c3)nc(S(C)(=O)=O)nc12
• InChI: InChI=1S/C23H29N7O5S/c1-15(2)18-14-25-30-19(18)26-22(36(3,33)34)27-21(30)24-13-16-8-7-9-17(12-16)20(31)28-35-23(32)29-10-5-4-6-11-29/h7-9,12,14-15H,4-6,10-11,13H2,1-3H3,(H,28,31)(H,24,26,27)
• InChIKey: XTRHSONAAWRYTE-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate?

The IUPAC name of [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate (CID 140845878) is [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate.

What is the SMILES notation for [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate?

The canonical SMILES for [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(C(=O)NOC(=O)N4CCCCC4)c3)nc(S(C)(=O)=O)nc12.

What is the InChIKey of [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate?

The InChIKey is XTRHSONAAWRYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-15(2)18-14-25-30-19(18)26-22(36(3,33)34)27-21(30)24-13-16-8-7-9-17(12-16)20(31)28-35-23(32)29-10-5-4-6-11-29/h7-9,12,14-15H,4-6,10-11,13H2,1-3H3,(H,28,31)(H,24,26,27).

What are the key properties of [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate?

[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 140845878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).