(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile

C35H40FN9O2 — CID 73388977

About (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile

(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile (PubChem CID 73388977) has the molecular formula C35H40FN9O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile
• PubChem CID: 73388977
• Molecular Formula: C35H40FN9O2
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.33
• IUPAC Name: (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile
• SMILES: C[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1
• InChI: InChI=1S/C35H40FN9O2/c1-22-18-44(19-23(2)41-22)35(3,4)16-24(17-37)34(46)43-14-8-9-25(20-43)45-33-30(32(38)39-21-40-33)31(42-45)28-13-12-27(15-29(28)36)47-26-10-6-5-7-11-26/h5-7,10-13,15-16,21-23,25,41H,8-9,14,18-20H2,1-4H3,(H2,38,39,40)/b24-16+/t22-,23+,25-/m0/s1
• InChIKey: DEUQAIWVYRNFIH-MMAWTWCNSA-N
• XLogP: 5.08
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile?

The IUPAC name of (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile (CID 73388977) is (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile.

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

The canonical SMILES for (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile is C[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1.

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

The InChIKey is DEUQAIWVYRNFIH-MMAWTWCNSA-N. The full InChI is InChI=1S/C35H40FN9O2/c1-22-18-44(19-23(2)41-22)35(3,4)16-24(17-37)34(46)43-14-8-9-25(20-43)45-33-30(32(38)39-21-40-33)31(42-45)28-13-12-27(15-29(28)36)47-26-10-6-5-7-11-26/h5-7,10-13,15-16,21-23,25,41H,8-9,14,18-20H2,1-4H3,(H2,38,39,40)/b24-16+/t22-,23+,25-/m0/s1.

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

(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile has a molecular weight of 637.76 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 73388977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).