(4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C27H22F2N6O2 — CID 76547573

About (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

(4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 76547573) has the molecular formula C27H22F2N6O2 and a molecular weight of 500.51 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 76547573
• Molecular Formula: C27H22F2N6O2
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.18
• IUPAC Name: (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)cc1)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1
• InChI: InChI=1S/C27H22F2N6O2/c28-19-7-3-17(4-8-19)23-24(35-14-15-37-27(35)33-23)22-11-12-30-26(32-22)31-21-2-1-13-34(16-21)25(36)18-5-9-20(29)10-6-18/h3-12,14-15,21H,1-2,13,16H2,(H,30,31,32)
• InChIKey: DWTSFQBSMADRQZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 76547573) is (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1.

What is the InChIKey of (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is DWTSFQBSMADRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O2/c28-19-7-3-17(4-8-19)23-24(35-14-15-37-27(35)33-23)22-11-12-30-26(32-22)31-21-2-1-13-34(16-21)25(36)18-5-9-20(29)10-6-18/h3-12,14-15,21H,1-2,13,16H2,(H,30,31,32).

What are the key properties of (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

(4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 500.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 76547573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).