2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C30H32FN7O2 — CID 123738980

About 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 123738980) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 123738980
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: CC(C)(C)C=C(C#N)C(=O)N1CCCC1CN1NC(c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C30H32FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(37)17-38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20,26,36H,7-8,13,17H2,1-3H3,(H2,33,34,35)
• InChIKey: FJIOLZAEPBMULR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 123738980) is 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is CC(C)(C)C=C(C#N)C(=O)N1CCCC1CN1NC(c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

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

The InChIKey is FJIOLZAEPBMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(37)17-38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20,26,36H,7-8,13,17H2,1-3H3,(H2,33,34,35).

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

2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 541.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 123738980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).