(2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid

C28H28N6O4 — CID 163202517

About (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid

(2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid (PubChem CID 163202517) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid
• PubChem CID: 163202517
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(/C=C(/CCC=O)C(=O)O)C1
• InChI: InChI=1S/C28H28N6O4/c29-26-24-25(19-10-12-23(13-11-19)38-22-8-2-1-3-9-22)32-34(27(24)31-18-30-26)21-7-4-14-33(17-21)16-20(28(36)37)6-5-15-35/h1-3,8-13,15-16,18,21H,4-7,14,17H2,(H,36,37)(H2,29,30,31)/b20-16-/t21-/m1/s1
• InChIKey: QJYGKZULKNUSIU-OYQOIYBLSA-N
• XLogP: 4.45
• TPSA: 136.46 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	512.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid?

The IUPAC name of (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid (CID 163202517) is (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid.

What is the SMILES notation for (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid?

The canonical SMILES for (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(/C=C(/CCC=O)C(=O)O)C1.

What is the InChIKey of (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid?

The InChIKey is QJYGKZULKNUSIU-OYQOIYBLSA-N. The full InChI is InChI=1S/C28H28N6O4/c29-26-24-25(19-10-12-23(13-11-19)38-22-8-2-1-3-9-22)32-34(27(24)31-18-30-26)21-7-4-14-33(17-21)16-20(28(36)37)6-5-15-35/h1-3,8-13,15-16,18,21H,4-7,14,17H2,(H,36,37)(H2,29,30,31)/b20-16-/t21-/m1/s1.

What are the key properties of (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid?

(2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid has a molecular weight of 512.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methylidene]-5-oxopentanoic acid is sourced from PubChem (CID 163202517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).