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

C27H32N8O2 — CID 122517847

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

4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (PubChem CID 122517847) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
• PubChem CID: 122517847
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
• SMILES: CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C27H32N8O2/c1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18/h4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33)
• InChIKey: BFLNQRJVIXMXSL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 122.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (CID 122517847) is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

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

The canonical SMILES for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.

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

The InChIKey is BFLNQRJVIXMXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18/h4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33).

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

4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide has a molecular weight of 500.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122517847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).