1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine

C29H32N8O — CID 166139407

About 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine

1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine (PubChem CID 166139407) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine.

Molecular Properties

• Compound Name: 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine
• PubChem CID: 166139407
• Molecular Formula: C29H32N8O
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(N)ccc34)nc(O[C@@H]3CCCNC3)nc12
• InChI: InChI=1S/C29H32N8O/c1-18(2)25-17-34-37-27(25)35-29(38-22-7-5-12-31-16-22)36-28(37)33-15-20-6-3-4-8-23(20)26-24-10-9-21(30)14-19(24)11-13-32-26/h3-4,6,8-11,13-14,17-18,22,31H,5,7,12,15-16,30H2,1-2H3,(H,33,35,36)/t22-/m1/s1
• InChIKey: GTIMUMDFFBYXBD-JOCHJYFZSA-N
• XLogP: 4.79
• TPSA: 115.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.79
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 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine?

The IUPAC name of 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine (CID 166139407) is 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine.

What is the SMILES notation for 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine?

The canonical SMILES for 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(N)ccc34)nc(O[C@@H]3CCCNC3)nc12.

What is the InChIKey of 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine?

The InChIKey is GTIMUMDFFBYXBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32N8O/c1-18(2)25-17-34-37-27(25)35-29(38-22-7-5-12-31-16-22)36-28(37)33-15-20-6-3-4-8-23(20)26-24-10-9-21(30)14-19(24)11-13-32-26/h3-4,6,8-11,13-14,17-18,22,31H,5,7,12,15-16,30H2,1-2H3,(H,33,35,36)/t22-/m1/s1.

What are the key properties of 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine?

1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine has a molecular weight of 508.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine is sourced from PubChem (CID 166139407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).