ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate

C29H26F5N7O4 — CID 118494391

About ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate

ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate (PubChem CID 118494391) has the molecular formula C29H26F5N7O4 and a molecular weight of 631.56 g/mol. Its IUPAC name is ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate
• PubChem CID: 118494391
• Molecular Formula: C29H26F5N7O4
• Molecular Weight: 631.56 g/mol
• Exact Mass: 631.20
• IUPAC Name: ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate
• SMILES: CCOC(=O)/C=C/CNC(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H26F5N7O4/c1-2-44-21(42)6-3-9-36-29(43)40-10-4-5-15(13-40)41-28-22(27(35)37-14-38-28)25(39-41)17-8-7-16(11-18(17)30)45-26-23(33)19(31)12-20(32)24(26)34/h3,6-8,11-12,14-15H,2,4-5,9-10,13H2,1H3,(H,36,43)(H2,35,37,38)/b6-3+
• InChIKey: SPWSQHMUXOFRQX-ZZXKWVIFSA-N
• XLogP: 5.03
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate?

The IUPAC name of ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate (CID 118494391) is ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate?

The canonical SMILES for ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C/CNC(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate?

The InChIKey is SPWSQHMUXOFRQX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C29H26F5N7O4/c1-2-44-21(42)6-3-9-36-29(43)40-10-4-5-15(13-40)41-28-22(27(35)37-14-38-28)25(39-41)17-8-7-16(11-18(17)30)45-26-23(33)19(31)12-20(32)24(26)34/h3,6-8,11-12,14-15H,2,4-5,9-10,13H2,1H3,(H,36,43)(H2,35,37,38)/b6-3+.

What are the key properties of ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate?

ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate has a molecular weight of 631.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 118494391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).