4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C40H52N14O4 — CID 159626274

About 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 159626274) has the molecular formula C40H52N14O4 and a molecular weight of 792.95 g/mol. Its IUPAC name is 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 159626274
• Molecular Formula: C40H52N14O4
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.43
• IUPAC Name: 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC3CCOCC3)nc12
• InChI: InChI=1S/C20H25N7O3.C20H27N7O/c1-13(2)17-12-22-26-18(17)24-19(23-15-6-8-30-9-7-15)25-20(26)21-11-14-4-3-5-16(10-14)27(28)29;1-13(2)17-12-23-27-18(17)25-19(24-16-6-8-28-9-7-16)26-20(27)22-11-14-4-3-5-15(21)10-14/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H2,21,23,24,25);3-5,10,12-13,16H,6-9,11,21H2,1-2H3,(H2,22,24,25,26)
• InChIKey: MONLZBJHEUUNEO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 221.90 Ų
• H-Bond Donors: 5
• 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	6.39
H-Bond Donors ≤ 5	5
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 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The IUPAC name of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 159626274) is 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC3CCOCC3)nc12.

What is the InChIKey of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is MONLZBJHEUUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3.C20H27N7O/c1-13(2)17-12-22-26-18(17)24-19(23-15-6-8-30-9-7-15)25-20(26)21-11-14-4-3-5-16(10-14)27(28)29;1-13(2)17-12-23-27-18(17)25-19(24-16-6-8-28-9-7-16)26-20(27)22-11-14-4-3-5-15(21)10-14/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H2,21,23,24,25);3-5,10,12-13,16H,6-9,11,21H2,1-2H3,(H2,22,24,25,26).

What are the key properties of 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 792.95 g/mol, XLogP of 6.39, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3-aminophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 159626274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).