5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H31FN6O3 — CID 67114649

About 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 67114649) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 67114649
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc(Nc3ccc(F)c(OCCN4CCNCC4)c3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H31FN6O3/c29-24-3-2-22(18-27(24)37-16-13-35-11-9-31-10-12-35)33-28-32-8-5-25(34-28)20-1-4-26(21(17-20)19-30)38-23-6-14-36-15-7-23/h1-5,8,17-18,23,31H,6-7,9-16H2,(H,32,33,34)
• InChIKey: FBFRLOMDXVELRT-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 104.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 67114649) is 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(F)c(OCCN4CCNCC4)c3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is FBFRLOMDXVELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c29-24-3-2-22(18-27(24)37-16-13-35-11-9-31-10-12-35)33-28-32-8-5-25(34-28)20-1-4-26(21(17-20)19-30)38-23-6-14-36-15-7-23/h1-5,8,17-18,23,31H,6-7,9-16H2,(H,32,33,34).

What are the key properties of 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 518.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 67114649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).