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

C26H35N7O5S — CID 134281362

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

tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 134281362) has the molecular formula C26H35N7O5S and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 134281362
• Molecular Formula: C26H35N7O5S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.24
• IUPAC Name: tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(Nc3cccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12
• InChI: InChI=1S/C26H35N7O5S/c1-16(2)20-15-27-33-21(20)30-24(39(6,36)37)31-23(33)29-19-9-7-8-17(14-19)22(34)28-18-10-12-32(13-11-18)25(35)38-26(3,4)5/h7-9,14-16,18H,10-13H2,1-6H3,(H,28,34)(H,29,30,31)
• InChIKey: ZJQFCAJAWMLXSC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate (CID 134281362) is tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(Nc3cccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.

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

The InChIKey is ZJQFCAJAWMLXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5S/c1-16(2)20-15-27-33-21(20)30-24(39(6,36)37)31-23(33)29-19-9-7-8-17(14-19)22(34)28-18-10-12-32(13-11-18)25(35)38-26(3,4)5/h7-9,14-16,18H,10-13H2,1-6H3,(H,28,34)(H,29,30,31).

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

tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).