tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate

C30H44N8O3 — CID 118418527

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

tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 118418527) has the molecular formula C30H44N8O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 118418527
• Molecular Formula: C30H44N8O3
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.35
• IUPAC Name: tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C30H44N8O3/c1-21(2)24-20-32-38-26(24)33-28(40-23-11-13-35(6)14-12-23)34-27(38)31-19-22-9-7-8-10-25(22)36-15-17-37(18-16-36)29(39)41-30(3,4)5/h7-10,20-21,23H,11-19H2,1-6H3,(H,31,33,34)
• InChIKey: ZCUSVVKHRZQAHI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate (CID 118418527) is tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate is CC(C)c1cnn2c(NCc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(OC3CCN(C)CC3)nc12.

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

The InChIKey is ZCUSVVKHRZQAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3/c1-21(2)24-20-32-38-26(24)33-28(40-23-11-13-35(6)14-12-23)34-27(38)31-19-22-9-7-8-10-25(22)36-15-17-37(18-16-36)29(39)41-30(3,4)5/h7-10,20-21,23H,11-19H2,1-6H3,(H,31,33,34).

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

tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 564.74 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118418527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).