[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite

C23H21IN6O3 — CID 147035456

About [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite

[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite (PubChem CID 147035456) has the molecular formula C23H21IN6O3 and a molecular weight of 556.36 g/mol. Its IUPAC name is [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite.

Molecular Properties

• Compound Name: [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
• PubChem CID: 147035456
• Molecular Formula: C23H21IN6O3
• Molecular Weight: 556.36 g/mol
• Exact Mass: 556.07
• IUPAC Name: [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCNC(=O)/C=C/COI
• InChI: InChI=1S/C23H21IN6O3/c24-32-14-4-7-19(31)26-12-13-30-23-20(22(25)27-15-28-23)21(29-30)16-8-10-18(11-9-16)33-17-5-2-1-3-6-17/h1-11,15H,12-14H2,(H,26,31)(H2,25,27,28)/b7-4+
• InChIKey: AYKIJXOUSGKZHW-QPJJXVBHSA-N
• XLogP: 3.91
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.36
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite?

The IUPAC name of [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite (CID 147035456) is [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite.

What is the SMILES notation for [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite?

The canonical SMILES for [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCNC(=O)/C=C/COI.

What is the InChIKey of [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite?

The InChIKey is AYKIJXOUSGKZHW-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H21IN6O3/c24-32-14-4-7-19(31)26-12-13-30-23-20(22(25)27-15-28-23)21(29-30)16-8-10-18(11-9-16)33-17-5-2-1-3-6-17/h1-11,15H,12-14H2,(H,26,31)(H2,25,27,28)/b7-4+.

What are the key properties of [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite?

[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite has a molecular weight of 556.36 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite is sourced from PubChem (CID 147035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).