(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile

C37H44FN9O2S — CID 163903159

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile (PubChem CID 163903159) has the molecular formula C37H44FN9O2S and a molecular weight of 697.89 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile
• PubChem CID: 163903159
• Molecular Formula: C37H44FN9O2S
• Molecular Weight: 697.89 g/mol
• Exact Mass: 697.33
• IUPAC Name: (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile
• SMILES: CC(C)N1CCN(C(C)(C)CS/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C37H44FN9O2S/c1-25(2)44-15-17-46(18-16-44)37(3,4)23-50-22-26(20-39)36(48)45-14-8-9-27(21-45)47-35-32(34(40)41-24-42-35)33(43-47)30-13-12-29(19-31(30)38)49-28-10-6-5-7-11-28/h5-7,10-13,19,22,24-25,27H,8-9,14-18,21,23H2,1-4H3,(H2,40,41,42)/b26-22+/t27-/m1/s1
• InChIKey: QLQLSHNCMYSFRY-WLUUVKASSA-N
• XLogP: 6.12
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.89
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile (CID 163903159) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile is CC(C)N1CCN(C(C)(C)CS/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1.

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

The InChIKey is QLQLSHNCMYSFRY-WLUUVKASSA-N. The full InChI is InChI=1S/C37H44FN9O2S/c1-25(2)44-15-17-46(18-16-44)37(3,4)23-50-22-26(20-39)36(48)45-14-8-9-27(21-45)47-35-32(34(40)41-24-42-35)33(43-47)30-13-12-29(19-31(30)38)49-28-10-6-5-7-11-28/h5-7,10-13,19,22,24-25,27H,8-9,14-18,21,23H2,1-4H3,(H2,40,41,42)/b26-22+/t27-/m1/s1.

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

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile has a molecular weight of 697.89 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]sulfanylprop-2-enenitrile is sourced from PubChem (CID 163903159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).