4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid

C34H36FN9O4 — CID 90002906

About 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid

4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid (PubChem CID 90002906) has the molecular formula C34H36FN9O4 and a molecular weight of 653.72 g/mol. Its IUPAC name is 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 90002906
• Molecular Formula: C34H36FN9O4
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.29
• IUPAC Name: 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid
• SMILES: CC(C)(/C=C(\C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C(=O)O)CC1
• InChI: InChI=1S/C34H36FN9O4/c1-34(2,43-15-13-41(14-16-43)33(46)47)18-22(19-36)32(45)42-12-6-7-23(20-42)44-31-28(30(37)38-21-39-31)29(40-44)26-11-10-25(17-27(26)35)48-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H,46,47)(H2,37,38,39)/b22-18+
• InChIKey: VLRPFPSWRKWLID-RELWKKBWSA-N
• XLogP: 4.69
• TPSA: 166.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid (CID 90002906) is 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid is CC(C)(/C=C(\C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid?

The InChIKey is VLRPFPSWRKWLID-RELWKKBWSA-N. The full InChI is InChI=1S/C34H36FN9O4/c1-34(2,43-15-13-41(14-16-43)33(46)47)18-22(19-36)32(45)42-12-6-7-23(20-42)44-31-28(30(37)38-21-39-31)29(40-44)26-11-10-25(17-27(26)35)48-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H,46,47)(H2,37,38,39)/b22-18+.

What are the key properties of 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid?

4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid has a molecular weight of 653.72 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90002906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).