5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

C28H37N7O3 — CID 153182356

About 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (PubChem CID 153182356) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
• PubChem CID: 153182356
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
• SMILES: CCCCNc1cncc(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)c1CO
• InChI: InChI=1S/C28H37N7O3/c1-3-4-7-30-26-15-29-14-23(24(26)17-36)20-12-25(28(37)33(2)16-20)32-27-6-5-21(13-31-27)34-8-10-35(11-9-34)22-18-38-19-22/h5-6,12-16,22,30,36H,3-4,7-11,17-19H2,1-2H3,(H,31,32)
• InChIKey: WGKKCJABMTVOMJ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The IUPAC name of 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (CID 153182356) is 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.

What is the SMILES notation for 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The canonical SMILES for 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is CCCCNc1cncc(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)c1CO.

What is the InChIKey of 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The InChIKey is WGKKCJABMTVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-3-4-7-30-26-15-29-14-23(24(26)17-36)20-12-25(28(37)33(2)16-20)32-27-6-5-21(13-31-27)34-8-10-35(11-9-34)22-18-38-19-22/h5-6,12-16,22,30,36H,3-4,7-11,17-19H2,1-2H3,(H,31,32).

What are the key properties of 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 519.65 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(butylamino)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 153182356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).