2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C29H27F2N7O2 — CID 71015256

About 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 71015256) has the molecular formula C29H27F2N7O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 71015256
• Molecular Formula: C29H27F2N7O2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]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(Oc3cccc(F)c3F)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H27F2N7O2/c1-17(2)13-19(14-32)29(39)37-12-4-5-20(37)15-38-28-24(27(33)34-16-35-28)26(36-38)18-8-10-21(11-9-18)40-23-7-3-6-22(30)25(23)31/h3,6-11,13,16-17,20H,4-5,12,15H2,1-2H3,(H2,33,34,35)/t20-/m0/s1
• InChIKey: POGITRIJKUNOCX-FQEVSTJZSA-N
• XLogP: 5.24
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.24
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 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 71015256) is 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

What is the SMILES notation for 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]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(Oc3cccc(F)c3F)cc2)c2c(N)ncnc21.

What is the InChIKey of 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The InChIKey is POGITRIJKUNOCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27F2N7O2/c1-17(2)13-19(14-32)29(39)37-12-4-5-20(37)15-38-28-24(27(33)34-16-35-28)26(36-38)18-8-10-21(11-9-18)40-23-7-3-6-22(30)25(23)31/h3,6-11,13,16-17,20H,4-5,12,15H2,1-2H3,(H2,33,34,35)/t20-/m0/s1.

What are the key properties of 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 543.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 71015256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).