5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one

C28H37FN6O3 — CID 146530586

About 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one

5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one (PubChem CID 146530586) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
• PubChem CID: 146530586
• Molecular Formula: C28H37FN6O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
• SMILES: Cn1c(N)c(-c2cc(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc2N)n(C2CCOCC2)c1=O
• InChI: InChI=1S/C28H37FN6O3/c1-33-27(31)26(35(28(33)36)20-8-14-37-15-9-20)22-16-21(23(29)17-24(22)30)19-6-7-25(32-18-19)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-18,20H,2-5,8-15,30-31H2,1H3
• InChIKey: GTPQVBMKDBWFSR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 113.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?

The IUPAC name of 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one (CID 146530586) is 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one.

What is the SMILES notation for 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?

The canonical SMILES for 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one is Cn1c(N)c(-c2cc(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc2N)n(C2CCOCC2)c1=O.

What is the InChIKey of 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?

The InChIKey is GTPQVBMKDBWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-33-27(31)26(35(28(33)36)20-8-14-37-15-9-20)22-16-21(23(29)17-24(22)30)19-6-7-25(32-18-19)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-18,20H,2-5,8-15,30-31H2,1H3.

What are the key properties of 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?

5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one has a molecular weight of 524.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one is sourced from PubChem (CID 146530586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).