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

C27H37N7O5S — CID 122517782

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

tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 122517782) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 122517782
• Molecular Formula: C27H37N7O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.26
• IUPAC Name: tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12
• InChI: InChI=1S/C27H37N7O5S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-11-20(13-18)30-23(35)19-10-8-12-33(16-19)26(36)39-27(3,4)5/h7,9,11,13,15,17,19H,8,10,12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)
• InChIKey: HJGRBWSGCQYWOV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 122517782) is tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12.

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

The InChIKey is HJGRBWSGCQYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-11-20(13-18)30-23(35)19-10-8-12-33(16-19)26(36)39-27(3,4)5/h7,9,11,13,15,17,19H,8,10,12,14,16H2,1-6H3,(H,30,35)(H,28,31,32).

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

tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 122517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).