3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide

C29H30N8O — CID 139426137

About 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 139426137) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide
• PubChem CID: 139426137
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide
• SMILES: Cc1nnc2n1CCN(c1ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2
• InChI: InChI=1S/C29H30N8O/c1-21-34-35-28-20-36(15-16-37(21)28)25-11-12-27(32-18-25)33-29(38)26(24-5-3-2-4-6-24)19-31-14-13-22-7-9-23(17-30)10-8-22/h2-12,18,26,31H,13-16,19-20H2,1H3,(H,32,33,38)
• InChIKey: WNZUIFQRCYHQEM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide?

The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide (CID 139426137) is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide.

What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide?

The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide is Cc1nnc2n1CCN(c1ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2.

What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide?

The InChIKey is WNZUIFQRCYHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-21-34-35-28-20-36(15-16-37(21)28)25-11-12-27(32-18-25)33-29(38)26(24-5-3-2-4-6-24)19-31-14-13-22-7-9-23(17-30)10-8-22/h2-12,18,26,31H,13-16,19-20H2,1H3,(H,32,33,38).

What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide?

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 506.61 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 139426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).