1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

C26H22FN5O2 — CID 130409110

About 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 130409110) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 130409110
• Molecular Formula: C26H22FN5O2
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2cncnc21
• InChI: InChI=1S/C26H22FN5O2/c1-2-7-24(33)31-13-6-8-18(31)16-32-26-22(15-28-17-29-26)25(30-32)21-12-11-20(14-23(21)27)34-19-9-4-3-5-10-19/h3-5,9-12,14-15,17-18H,6,8,13,16H2,1H3/t18-/m0/s1
• InChIKey: VWGFZDAFTHXHKL-SFHVURJKSA-N
• XLogP: 4.44
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (CID 130409110) is 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2cncnc21.

What is the InChIKey of 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is VWGFZDAFTHXHKL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-2-7-24(33)31-13-6-8-18(31)16-32-26-22(15-28-17-29-26)25(30-32)21-12-11-20(14-23(21)27)34-19-9-4-3-5-10-19/h3-5,9-12,14-15,17-18H,6,8,13,16H2,1H3/t18-/m0/s1.

What are the key properties of 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 455.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130409110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).