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

C66H58F3N12O4P — CID 158871724

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 158871724) has the molecular formula C66H58F3N12O4P and a molecular weight of 1171.24 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 158871724
• Molecular Formula: C66H58F3N12O4P
• Molecular Weight: 1171.24 g/mol
• Exact Mass: 1170.44
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C(F)(F)F)C1
• InChI: InChI=1S/C42H37N6O2P.C24H21F3N6O2/c1-31(49)47-28-14-15-33(29-47)48-42-39(40(45-48)32-24-26-35(27-25-32)50-34-16-6-2-7-17-34)41(43-30-44-42)46-51(36-18-8-3-9-19-36,37-20-10-4-11-21-37)38-22-12-5-13-23-38;25-24(26,27)23(34)32-12-4-5-16(13-32)33-22-19(21(28)29-14-30-22)20(31-33)15-8-10-18(11-9-15)35-17-6-2-1-3-7-17/h2-13,16-27,30,33H,14-15,28-29H2,1H3;1-3,6-11,14,16H,4-5,12-13H2,(H2,28,29,30)/t33-;16-/m11/s1
• InChIKey: JBXTUDZXPXKPOF-OWTGTNCQSA-N
• XLogP: 12.87
• TPSA: 184.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.24
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 158871724) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[(3R)-3-[3-(4-phenoxyphenyl)-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C(F)(F)F)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 JBXTUDZXPXKPOF-OWTGTNCQSA-N. The full InChI is InChI=1S/C42H37N6O2P.C24H21F3N6O2/c1-31(49)47-28-14-15-33(29-47)48-42-39(40(45-48)32-24-26-35(27-25-32)50-34-16-6-2-7-17-34)41(43-30-44-42)46-51(36-18-8-3-9-19-36,37-20-10-4-11-21-37)38-22-12-5-13-23-38;25-24(26,27)23(34)32-12-4-5-16(13-32)33-22-19(21(28)29-14-30-22)20(31-33)15-8-10-18(11-9-15)35-17-6-2-1-3-7-17/h2-13,16-27,30,33H,14-15,28-29H2,1H3;1-3,6-11,14,16H,4-5,12-13H2,(H2,28,29,30)/t33-;16-/m11/s1.

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 1171.24 g/mol, XLogP of 12.87, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;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 158871724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).