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

C28H34N8O2 — CID 118418539

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

4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 118418539) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 118418539
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• SMILES: CC(C)c1cnn2c(NCc3ccccc3NC(=O)c3ccc(N)cc3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C28H34N8O2/c1-18(2)23-17-31-36-25(23)33-28(38-22-12-14-35(3)15-13-22)34-27(36)30-16-20-6-4-5-7-24(20)32-26(37)19-8-10-21(29)11-9-19/h4-11,17-18,22H,12-16,29H2,1-3H3,(H,32,37)(H,30,33,34)
• InChIKey: SZKZCAFBQJBCQX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 122.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.17
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-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (CID 118418539) is 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide.

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

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

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

The InChIKey is SZKZCAFBQJBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-18(2)23-17-31-36-25(23)33-28(38-22-12-14-35(3)15-13-22)34-27(36)30-16-20-6-4-5-7-24(20)32-26(37)19-8-10-21(29)11-9-19/h4-11,17-18,22H,12-16,29H2,1-3H3,(H,32,37)(H,30,33,34).

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

4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 118418539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).