5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one

C23H28N8O — CID 160849457

About 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one

5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one (PubChem CID 160849457) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one
• PubChem CID: 160849457
• Molecular Formula: C23H28N8O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.24
• IUPAC Name: 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(C(=O)CCCCN)nc12
• InChI: InChI=1S/C23H28N8O/c1-16(2)18-15-27-31-22(18)28-21(20(32)10-5-6-11-24)29-23(31)25-14-17-8-3-4-9-19(17)30-13-7-12-26-30/h3-4,7-9,12-13,15-16H,5-6,10-11,14,24H2,1-2H3,(H,25,28,29)
• InChIKey: SJBKIVZPKJPPAI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one?

The IUPAC name of 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one (CID 160849457) is 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one.

What is the SMILES notation for 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one?

The canonical SMILES for 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one is CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(C(=O)CCCCN)nc12.

What is the InChIKey of 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one?

The InChIKey is SJBKIVZPKJPPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-16(2)18-15-27-31-22(18)28-21(20(32)10-5-6-11-24)29-23(31)25-14-17-8-3-4-9-19(17)30-13-7-12-26-30/h3-4,7-9,12-13,15-16H,5-6,10-11,14,24H2,1-2H3,(H,25,28,29).

What are the key properties of 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one?

5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one has a molecular weight of 432.53 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one is sourced from PubChem (CID 160849457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).