(E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C50H50F3N13O5 — CID 160859483

About (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

(E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 160859483) has the molecular formula C50H50F3N13O5 and a molecular weight of 970.03 g/mol. Its IUPAC name is (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 160859483
• Molecular Formula: C50H50F3N13O5
• Molecular Weight: 970.03 g/mol
• Exact Mass: 969.40
• IUPAC Name: (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: NC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27N7O2.C22H22N6O.C2HF3O2/c27-14-4-9-22(34)32-15-5-6-19(16-32)33-26-23(25(28)29-17-30-26)24(31-33)18-10-12-21(13-11-18)35-20-7-2-1-3-8-20;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;3-2(4,5)1(6)7/h1-4,7-13,17,19H,5-6,14-16,27H2,(H2,28,29,30);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);(H,6,7)/b9-4+;;/t19-;16-;/m11./s1
• InChIKey: ZRRNHORYQGCGJA-WTNNBPOUSA-N
• XLogP: 7.97
• TPSA: 253.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.03
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 160859483) is (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is NC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZRRNHORYQGCGJA-WTNNBPOUSA-N. The full InChI is InChI=1S/C26H27N7O2.C22H22N6O.C2HF3O2/c27-14-4-9-22(34)32-15-5-6-19(16-32)33-26-23(25(28)29-17-30-26)24(31-33)18-10-12-21(13-11-18)35-20-7-2-1-3-8-20;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;3-2(4,5)1(6)7/h1-4,7-13,17,19H,5-6,14-16,27H2,(H2,28,29,30);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);(H,6,7)/b9-4+;;/t19-;16-;/m11./s1.

What are the key properties of (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

(E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 970.03 g/mol, XLogP of 7.97, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160859483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).