N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C21H28N8O2 — CID 177091955

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 177091955) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 177091955
• Molecular Formula: C21H28N8O2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.23
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: [H]/N=C/C=C(\N)n1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(CC)c2)n1
• InChI: InChI=1S/C21H28N8O2/c1-3-14-10-15(11-25-19(14)24)26-20(30)21(31)28-12-13(2)4-5-17(28)16-7-9-29(27-16)18(23)6-8-22/h6-11,13,17,22H,3-5,12,23H2,1-2H3,(H2,24,25)(H,26,30)/b18-6+,22-8+/t13-,17+/m1/s1
• InChIKey: YDHKYTNHBJWVPI-IHIWVCDISA-N
• XLogP: 1.77
• TPSA: 156.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 177091955) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is [H]/N=C/C=C(\N)n1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(CC)c2)n1.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is YDHKYTNHBJWVPI-IHIWVCDISA-N. The full InChI is InChI=1S/C21H28N8O2/c1-3-14-10-15(11-25-19(14)24)26-20(30)21(31)28-12-13(2)4-5-17(28)16-7-9-29(27-16)18(23)6-8-22/h6-11,13,17,22H,3-5,12,23H2,1-2H3,(H2,24,25)(H,26,30)/b18-6+,22-8+/t13-,17+/m1/s1.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 424.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[1-[(E)-1-amino-3-iminoprop-1-enyl]pyrazol-3-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 177091955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).