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

C29H28FN7O2 — CID 72714799

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

(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 72714799) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 72714799
• Molecular Formula: C29H28FN7O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.23
• IUPAC Name: (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• SMILES: CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C29H28FN7O2/c1-18(2)13-19(15-31)29(38)36-12-6-7-20(36)16-37-28-25(27(32)33-17-34-28)26(35-37)23-11-10-22(14-24(23)30)39-21-8-4-3-5-9-21/h3-5,8-11,13-14,17-18,20H,6-7,12,16H2,1-2H3,(H2,32,33,34)/b19-13+/t20-/m1/s1
• InChIKey: BESYWHDYQFWATR-UMSHPIDHSA-N
• XLogP: 5.10
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 72714799) is (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

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

The canonical SMILES for (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

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

The InChIKey is BESYWHDYQFWATR-UMSHPIDHSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-18(2)13-19(15-31)29(38)36-12-6-7-20(36)16-37-28-25(27(32)33-17-34-28)26(35-37)23-11-10-22(14-24(23)30)39-21-8-4-3-5-9-21/h3-5,8-11,13-14,17-18,20H,6-7,12,16H2,1-2H3,(H2,32,33,34)/b19-13+/t20-/m1/s1.

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

(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 525.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 72714799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).