2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C42H36FN6O2P — CID 129150414

About 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 129150414) has the molecular formula C42H36FN6O2P and a molecular weight of 706.76 g/mol. Its IUPAC name is 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 129150414
• Molecular Formula: C42H36FN6O2P
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: O=C(CF)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C1
• InChI: InChI=1S/C42H36FN6O2P/c43-28-38(50)48-27-13-14-32(29-48)49-42-39(40(46-49)31-23-25-34(26-24-31)51-33-15-5-1-6-16-33)41(44-30-45-42)47-52(35-17-7-2-8-18-35,36-19-9-3-10-20-36)37-21-11-4-12-22-37/h1-12,15-26,30,32H,13-14,27-29H2/t32-/m1/s1
• InChIKey: MZTYIYGCPNZTHK-JGCGQSQUSA-N
• XLogP: 8.23
• TPSA: 85.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 129150414) is 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is O=C(CF)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C1.

What is the InChIKey of 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is MZTYIYGCPNZTHK-JGCGQSQUSA-N. The full InChI is InChI=1S/C42H36FN6O2P/c43-28-38(50)48-27-13-14-32(29-48)49-42-39(40(46-49)31-23-25-34(26-24-31)51-33-15-5-1-6-16-33)41(44-30-45-42)47-52(35-17-7-2-8-18-35,36-19-9-3-10-20-36)37-21-11-4-12-22-37/h1-12,15-26,30,32H,13-14,27-29H2/t32-/m1/s1.

What are the key properties of 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 706.76 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129150414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).