N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C40H52N14O4 — CID 158091313

About N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 158091313) has the molecular formula C40H52N14O4 and a molecular weight of 792.95 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 158091313
• Molecular Formula: C40H52N14O4
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.43
• IUPAC Name: N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CCc1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C20H25N7O3.C20H27N7O/c1-3-15-13-22-26-18(15)23-20(30-17-7-9-25(2)10-8-17)24-19(26)21-12-14-5-4-6-16(11-14)27(28)29;1-3-15-13-23-27-18(15)24-20(28-17-7-9-26(2)10-8-17)25-19(27)22-12-14-5-4-6-16(21)11-14/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,23,24);4-6,11,13,17H,3,7-10,12,21H2,1-2H3,(H,22,24,25)
• InChIKey: FODDRJRQGHQUIY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 204.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 158091313) is N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is CCc1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is FODDRJRQGHQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3.C20H27N7O/c1-3-15-13-22-26-18(15)23-20(30-17-7-9-25(2)10-8-17)24-19(26)21-12-14-5-4-6-16(11-14)27(28)29;1-3-15-13-23-27-18(15)24-20(28-17-7-9-26(2)10-8-17)25-19(27)22-12-14-5-4-6-16(21)11-14/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,23,24);4-6,11,13,17H,3,7-10,12,21H2,1-2H3,(H,22,24,25).

What are the key properties of N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 792.95 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-aminophenyl)methyl]-8-ethyl-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 158091313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).