(E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile

C32H33FN8O3 — CID 90003671

About (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile

(E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 90003671) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile
• PubChem CID: 90003671
• Molecular Formula: C32H33FN8O3
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.27
• IUPAC Name: (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile
• SMILES: CC(C)(/C=C(\C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CC(O)C1
• InChI: InChI=1S/C32H33FN8O3/c1-32(2,40-17-22(42)18-40)14-20(15-34)31(43)39-12-6-7-21(16-39)41-30-27(29(35)36-19-37-30)28(38-41)25-11-10-24(13-26(25)33)44-23-8-4-3-5-9-23/h3-5,8-11,13-14,19,21-22,42H,6-7,12,16-18H2,1-2H3,(H2,35,36,37)/b20-14+
• InChIKey: IRRSALJANHJSDV-XSFVSMFZSA-N
• XLogP: 4.08
• TPSA: 146.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.08
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 (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile?

The IUPAC name of (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile (CID 90003671) is (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile?

The canonical SMILES for (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CC(O)C1.

What is the InChIKey of (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile?

The InChIKey is IRRSALJANHJSDV-XSFVSMFZSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-32(2,40-17-22(42)18-40)14-20(15-34)31(43)39-12-6-7-21(16-39)41-30-27(29(35)36-19-37-30)28(38-41)25-11-10-24(13-26(25)33)44-23-8-4-3-5-9-23/h3-5,8-11,13-14,19,21-22,42H,6-7,12,16-18H2,1-2H3,(H2,35,36,37)/b20-14+.

What are the key properties of (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile?

(E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 596.67 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 90003671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).