1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C28H29FN6O3 — CID 91134713

About 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91134713) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 91134713
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ncnc3oc(-c4ccc(N5CCC(O)CC5)nc4)c(-c4ccc(F)cc4)c23)CC1
• InChI: InChI=1S/C28H29FN6O3/c1-18(36)33-12-14-35(15-13-33)27-25-24(19-2-5-21(29)6-3-19)26(38-28(25)32-17-31-27)20-4-7-23(30-16-20)34-10-8-22(37)9-11-34/h2-7,16-17,22,37H,8-15H2,1H3
• InChIKey: XJEJXFUYEAEEBA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91134713) is 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3oc(-c4ccc(N5CCC(O)CC5)nc4)c(-c4ccc(F)cc4)c23)CC1.

What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is XJEJXFUYEAEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-18(36)33-12-14-35(15-13-33)27-25-24(19-2-5-21(29)6-3-19)26(38-28(25)32-17-31-27)20-4-7-23(30-16-20)34-10-8-22(37)9-11-34/h2-7,16-17,22,37H,8-15H2,1H3.

What are the key properties of 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 516.58 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(4-fluorophenyl)-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]furo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91134713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).