2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile

C30H30FN7O3 — CID 90003675

About 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile (PubChem CID 90003675) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
• PubChem CID: 90003675
• Molecular Formula: C30H30FN7O3
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)CO
• InChI: InChI=1S/C30H30FN7O3/c1-30(2,17-39)14-19(15-32)29(40)37-12-6-7-20(16-37)38-28-25(27(33)34-18-35-28)26(36-38)23-11-10-22(13-24(23)31)41-21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20,39H,6-7,12,16-17H2,1-2H3,(H2,33,34,35)/t20-/m0/s1
• InChIKey: FCGPRKNSMUGCDI-FQEVSTJZSA-N
• XLogP: 4.64
• TPSA: 143.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.64
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 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile (CID 90003675) is 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)CO.

What is the InChIKey of 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The InChIKey is FCGPRKNSMUGCDI-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30FN7O3/c1-30(2,17-39)14-19(15-32)29(40)37-12-6-7-20(16-37)38-28-25(27(33)34-18-35-28)26(36-38)23-11-10-22(13-24(23)31)41-21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20,39H,6-7,12,16-17H2,1-2H3,(H2,33,34,35)/t20-/m0/s1.

What are the key properties of 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile has a molecular weight of 555.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 90003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).