4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C45H63N13O2 — CID 159386772

About 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 159386772) has the molecular formula C45H63N13O2 and a molecular weight of 818.09 g/mol. Its IUPAC name is 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 159386772
• Molecular Formula: C45H63N13O2
• Molecular Weight: 818.09 g/mol
• Exact Mass: 817.52
• IUPAC Name: 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: CCc1ccc(C)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12.CCc1ccc(N)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12
• InChI: InChI=1S/C23H32N6O.C22H31N7O/c1-5-17-7-6-16(4)12-18(17)13-24-23-28-22(26-19-8-10-30-11-9-19)27-21-20(15(2)3)14-25-29(21)23;1-4-15-5-6-17(23)11-16(15)12-24-22-28-21(26-18-7-9-30-10-8-18)27-20-19(14(2)3)13-25-29(20)22/h6-7,12,14-15,19H,5,8-11,13H2,1-4H3,(H2,24,26,27,28);5-6,11,13-14,18H,4,7-10,12,23H2,1-3H3,(H2,24,26,27,28)
• InChIKey: LLPCJCGBXUTABN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 178.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.09
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 159386772) is 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CCc1ccc(C)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12.CCc1ccc(N)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12.

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

The InChIKey is LLPCJCGBXUTABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.C22H31N7O/c1-5-17-7-6-16(4)12-18(17)13-24-23-28-22(26-19-8-10-30-11-9-19)27-21-20(15(2)3)14-25-29(21)23;1-4-15-5-6-17(23)11-16(15)12-24-22-28-21(26-18-7-9-30-10-8-18)27-20-19(14(2)3)13-25-29(20)22/h6-7,12,14-15,19H,5,8-11,13H2,1-4H3,(H2,24,26,27,28);5-6,11,13-14,18H,4,7-10,12,23H2,1-3H3,(H2,24,26,27,28).

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

4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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 818.09 g/mol, XLogP of 7.92, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)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 159386772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).