(E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide

C29H30FN7O3 — CID 71015222

About (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide

(E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide (PubChem CID 71015222) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide
• PubChem CID: 71015222
• Molecular Formula: C29H30FN7O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.24
• IUPAC Name: (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide
• SMILES: CCOC(C)(C)/C=C(\C#N)C(=O)N[C@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C29H30FN7O3/c1-5-39-29(3,4)14-19(15-31)28(38)35-18(2)16-37-27-24(26(32)33-17-34-27)25(36-37)22-12-11-21(13-23(22)30)40-20-9-7-6-8-10-20/h6-14,17-18H,5,16H2,1-4H3,(H,35,38)(H2,32,33,34)/b19-14+/t18-/m1/s1
• InChIKey: PTHYZAKMYJLMJF-XWALVKJWSA-N
• XLogP: 4.78
• TPSA: 140.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The IUPAC name of (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide (CID 71015222) is (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide.

What is the SMILES notation for (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The canonical SMILES for (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide is CCOC(C)(C)/C=C(\C#N)C(=O)N[C@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The InChIKey is PTHYZAKMYJLMJF-XWALVKJWSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-5-39-29(3,4)14-19(15-31)28(38)35-18(2)16-37-27-24(26(32)33-17-34-27)25(36-37)22-12-11-21(13-23(22)30)40-20-9-7-6-8-10-20/h6-14,17-18H,5,16H2,1-4H3,(H,35,38)(H2,32,33,34)/b19-14+/t18-/m1/s1.

What are the key properties of (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

(E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide has a molecular weight of 543.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide is sourced from PubChem (CID 71015222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).