benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

C26H24FN6O3S- — CID 158637431

About benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158637431) has the molecular formula C26H24FN6O3S- and a molecular weight of 519.58 g/mol. Its IUPAC name is benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 158637431
• Molecular Formula: C26H24FN6O3S-
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Fc1ccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)cc1.O=S([O-])c1ccccc1
• InChI: InChI=1S/C20H19FN6O.C6H6O2S/c21-14-5-3-13(4-6-14)17-18(27-10-11-28-20(27)26-17)16-7-9-23-19(25-16)24-15-2-1-8-22-12-15;7-9(8)6-4-2-1-3-5-6/h3-7,9-11,15,22H,1-2,8,12H2,(H,23,24,25);1-5H,(H,7,8)/p-1/t15-;/m1./s1
• InChIKey: WNBBRQNHNMJECM-XFULWGLBSA-M
• XLogP: 4.28
• TPSA: 120.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (CID 158637431) is benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is Fc1ccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)cc1.O=S([O-])c1ccccc1.

What is the InChIKey of benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is WNBBRQNHNMJECM-XFULWGLBSA-M. The full InChI is InChI=1S/C20H19FN6O.C6H6O2S/c21-14-5-3-13(4-6-14)17-18(27-10-11-28-20(27)26-17)16-7-9-23-19(25-16)24-15-2-1-8-22-12-15;7-9(8)6-4-2-1-3-5-6/h3-7,9-11,15,22H,1-2,8,12H2,(H,23,24,25);1-5H,(H,7,8)/p-1/t15-;/m1./s1.

What are the key properties of benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 519.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158637431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).