3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H52N10O5S — CID 175371746

About 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175371746) has the molecular formula C47H52N10O5S and a molecular weight of 869.07 g/mol. Its IUPAC name is 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175371746
• Molecular Formula: C47H52N10O5S
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.38
• IUPAC Name: 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CN2CCN(CCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C47H52N10O5S/c48-44-42-43(32-15-17-35(18-16-32)62-34-10-2-1-3-11-34)52-57(45(42)50-31-49-44)33-9-7-23-55(29-33)41(59)14-8-22-54-26-24-53(25-27-54)21-4-5-28-63-39-13-6-12-36-37(39)30-56(47(36)61)38-19-20-40(58)51-46(38)60/h1-3,6,8,10-18,31,33,38H,4-5,7,9,19-30H2,(H2,48,49,50)(H,51,58,60)/b14-8+
• InChIKey: KYZMNOSFIZFZBO-RIYZIHGNSA-N
• XLogP: 5.54
• TPSA: 172.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175371746) is 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CN2CCN(CCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KYZMNOSFIZFZBO-RIYZIHGNSA-N. The full InChI is InChI=1S/C47H52N10O5S/c48-44-42-43(32-15-17-35(18-16-32)62-34-10-2-1-3-11-34)52-57(45(42)50-31-49-44)33-9-7-23-55(29-33)41(59)14-8-22-54-26-24-53(25-27-54)21-4-5-28-63-39-13-6-12-36-37(39)30-56(47(36)61)38-19-20-40(58)51-46(38)60/h1-3,6,8,10-18,31,33,38H,4-5,7,9,19-30H2,(H2,48,49,50)(H,51,58,60)/b14-8+.

What are the key properties of 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 869.07 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).