N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide

C28H32N8O4 — CID 118418540

About N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide

N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide (PubChem CID 118418540) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide
• PubChem CID: 118418540
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide
• SMILES: CC(C)c1cnn2c(NCc3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C28H32N8O4/c1-18(2)23-17-30-35-25(23)32-28(40-22-12-14-34(3)15-13-22)33-27(35)29-16-20-6-4-5-7-24(20)31-26(37)19-8-10-21(11-9-19)36(38)39/h4-11,17-18,22H,12-16H2,1-3H3,(H,31,37)(H,29,32,33)
• InChIKey: KWDYWPBWBWABBW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide (CID 118418540) is N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide is CC(C)c1cnn2c(NCc3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)nc(OC3CCN(C)CC3)nc12.

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

The InChIKey is KWDYWPBWBWABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-18(2)23-17-30-35-25(23)32-28(40-22-12-14-34(3)15-13-22)33-27(35)29-16-20-6-4-5-7-24(20)31-26(37)19-8-10-21(11-9-19)36(38)39/h4-11,17-18,22H,12-16H2,1-3H3,(H,31,37)(H,29,32,33).

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

N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide has a molecular weight of 544.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 118418540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).