1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one

C23H35N7O — CID 161152258

About 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one

1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one (PubChem CID 161152258) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one
• PubChem CID: 161152258
• Molecular Formula: C23H35N7O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.29
• IUPAC Name: 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one
• SMILES: CCCCCCCC(=O)c1ccnc(Nc2nc(CC)nc(N3CCN(C)CC3)n2)c1
• InChI: InChI=1S/C23H35N7O/c1-4-6-7-8-9-10-19(31)18-11-12-24-21(17-18)26-22-25-20(5-2)27-23(28-22)30-15-13-29(3)14-16-30/h11-12,17H,4-10,13-16H2,1-3H3,(H,24,25,26,27,28)
• InChIKey: IYDIWQUVAYOYNR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one?

The IUPAC name of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one (CID 161152258) is 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one.

What is the SMILES notation for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one?

The canonical SMILES for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one is CCCCCCCC(=O)c1ccnc(Nc2nc(CC)nc(N3CCN(C)CC3)n2)c1.

What is the InChIKey of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one?

The InChIKey is IYDIWQUVAYOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-6-7-8-9-10-19(31)18-11-12-24-21(17-18)26-22-25-20(5-2)27-23(28-22)30-15-13-29(3)14-16-30/h11-12,17H,4-10,13-16H2,1-3H3,(H,24,25,26,27,28).

What are the key properties of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one?

1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one has a molecular weight of 425.58 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one is sourced from PubChem (CID 161152258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).