1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

C22H25FN6O2 — CID 164616912

About 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 164616912) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
• PubChem CID: 164616912
• Molecular Formula: C22H25FN6O2
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.20
• IUPAC Name: 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C2CC(n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C22H25FN6O2/c1-13(30)27-4-6-28(7-5-27)14-8-15(9-14)29-11-18(17-10-16(31)2-3-19(17)23)20-21(24)25-12-26-22(20)29/h2-3,10-12,14-15,31H,4-9H2,1H3,(H2,24,25,26)
• InChIKey: DZPXNXYARLTMGL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (CID 164616912) is 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?

The InChIKey is DZPXNXYARLTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13(30)27-4-6-28(7-5-27)14-8-15(9-14)29-11-18(17-10-16(31)2-3-19(17)23)20-21(24)25-12-26-22(20)29/h2-3,10-12,14-15,31H,4-9H2,1H3,(H2,24,25,26).

What are the key properties of 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 424.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164616912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).