tert-butyl 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]piperidine-1-carboxylate

C32H46N8O4 — CID 134281390

About tert-butyl 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]piperidine-1-carboxylate

tert-butyl 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]piperidine-1-carboxylate (PubChem CID 134281390) has the molecular formula C32H46N8O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is tert-butyl 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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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]piperidine-1-carboxylate
• PubChem CID: 134281390
• Molecular Formula: C32H46N8O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.36
• IUPAC Name: tert-butyl 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]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C32H46N8O4/c1-21(2)26-19-34-40-27(26)36-30(43-25-12-15-38(6)16-13-25)37-29(40)33-18-22-9-7-11-24(17-22)35-28(41)23-10-8-14-39(20-23)31(42)44-32(3,4)5/h7,9,11,17,19,21,23,25H,8,10,12-16,18,20H2,1-6H3,(H,35,41)(H,33,36,37)
• InChIKey: XRNWRDZGGJNYTF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 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]piperidine-1-carboxylate (CID 134281390) is tert-butyl 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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 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]piperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of tert-butyl 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]piperidine-1-carboxylate?

The InChIKey is XRNWRDZGGJNYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8O4/c1-21(2)26-19-34-40-27(26)36-30(43-25-12-15-38(6)16-13-25)37-29(40)33-18-22-9-7-11-24(17-22)35-28(41)23-10-8-14-39(20-23)31(42)44-32(3,4)5/h7,9,11,17,19,21,23,25H,8,10,12-16,18,20H2,1-6H3,(H,35,41)(H,33,36,37).

What are the key properties of tert-butyl 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]piperidine-1-carboxylate?

tert-butyl 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]piperidine-1-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 4.92, 8 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-(1-methylpiperidin-4-yl)oxy-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 134281390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).