2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid

C27H25FN6O3 — CID 175882926

About 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid

2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid (PubChem CID 175882926) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid
• PubChem CID: 175882926
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid
• SMILES: CC#CCN1CCCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)cc3F)n3c(N)nccc23)C1
• InChI: InChI=1S/C27H25FN6O3/c1-2-3-12-33-13-4-5-18(16-33)24-22-9-11-31-27(29)34(22)25(32-24)20-7-6-19(15-21(20)28)37-23-14-17(26(35)36)8-10-30-23/h6-11,14-15,18H,4-5,12-13,16H2,1H3,(H2,29,31)(H,35,36)
• InChIKey: MJGOMPCBBQGEHT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid (CID 175882926) is 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid is CC#CCN1CCCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)cc3F)n3c(N)nccc23)C1.

What is the InChIKey of 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid?

The InChIKey is MJGOMPCBBQGEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-2-3-12-33-13-4-5-18(16-33)24-22-9-11-31-27(29)34(22)25(32-24)20-7-6-19(15-21(20)28)37-23-14-17(26(35)36)8-10-30-23/h6-11,14-15,18H,4-5,12-13,16H2,1H3,(H2,29,31)(H,35,36).

What are the key properties of 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid?

2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 175882926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).