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

C29H27FN6O2 — CID 57433688

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

1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 57433688) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 57433688
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one
• SMILES: O=C(CCc1ccccc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1
• InChI: InChI=1S/C29H27FN6O2/c30-22-9-7-21(8-10-22)26-27(36-18-19-38-29(36)34-26)24-12-15-31-28(33-24)32-23-13-16-35(17-14-23)25(37)11-6-20-4-2-1-3-5-20/h1-5,7-10,12,15,18-19,23H,6,11,13-14,16-17H2,(H,31,32,33)
• InChIKey: DQVMNMYMRLOJOY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one (CID 57433688) is 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.

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

The InChIKey is DQVMNMYMRLOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-22-9-7-21(8-10-22)26-27(36-18-19-38-29(36)34-26)24-12-15-31-28(33-24)32-23-13-16-35(17-14-23)25(37)11-6-20-4-2-1-3-5-20/h1-5,7-10,12,15,18-19,23H,6,11,13-14,16-17H2,(H,31,32,33).

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

1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 510.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 57433688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).