1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C23H25FN6O — CID 147515170

About 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 147515170) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 147515170
• Molecular Formula: C23H25FN6O
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.21
• IUPAC Name: 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Cc1ccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c(F)n1
• InChI: InChI=1S/C23H25FN6O/c1-14-4-5-17(23(24)28-14)19-7-6-18(26)22(29-19)21(31)11-15-12-27-9-8-20(15)30-10-2-3-16(25)13-30/h4-9,12,16H,2-3,10-11,13,25-26H2,1H3/t16-/m0/s1
• InChIKey: FKBUADSJMUAZHS-INIZCTEOSA-N
• XLogP: 2.92
• TPSA: 111.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 147515170) is 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Cc1ccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c(F)n1.

What is the InChIKey of 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is FKBUADSJMUAZHS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-4-5-17(23(24)28-14)19-7-6-18(26)22(29-19)21(31)11-15-12-27-9-8-20(15)30-10-2-3-16(25)13-30/h4-9,12,16H,2-3,10-11,13,25-26H2,1H3/t16-/m0/s1.

What are the key properties of 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147515170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).