N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C59H84N14O7 — CID 159084329

About N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 159084329) has the molecular formula C59H84N14O7 and a molecular weight of 1101.41 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 159084329
• Molecular Formula: C59H84N14O7
• Molecular Weight: 1101.41 g/mol
• Exact Mass: 1100.66
• IUPAC Name: N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C28H38N6O2.C21H29N7O.C10H17NO4/c1-19(2)24-18-30-34-26(24)31-28(36-23-11-13-33(3)14-12-23)32-27(34)29-17-21-8-6-7-20(15-21)16-25(35)22-9-4-5-10-22;1-14(2)18-13-24-28-19(18)25-21(29-17-7-9-27(3)10-8-17)26-20(28)23-12-15-5-4-6-16(22)11-15;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h6-8,15,18-19,22-23H,4-5,9-14,16-17H2,1-3H3,(H,29,31,32);4-6,11,13-14,17H,7-10,12,22H2,1-3H3,(H,23,25,26);7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: KBGGKYGEAGFTBJ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 245.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.41
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 159084329) is N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KBGGKYGEAGFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2.C21H29N7O.C10H17NO4/c1-19(2)24-18-30-34-26(24)31-28(36-23-11-13-33(3)14-12-23)32-27(34)29-17-21-8-6-7-20(15-21)16-25(35)22-9-4-5-10-22;1-14(2)18-13-24-28-19(18)25-21(29-17-7-9-27(3)10-8-17)26-20(28)23-12-15-5-4-6-16(22)11-15;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h6-8,15,18-19,22-23H,4-5,9-14,16-17H2,1-3H3,(H,29,31,32);4-6,11,13-14,17H,7-10,12,22H2,1-3H3,(H,23,25,26);7H,4-6H2,1-3H3,(H,12,13).

What are the key properties of N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 1101.41 g/mol, XLogP of 8.88, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-aminophenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-cyclopentyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159084329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).