4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H50N10O6S — CID 166472854

About 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472854) has the molecular formula C47H50N10O6S and a molecular weight of 883.05 g/mol. Its IUPAC name is 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472854
• Molecular Formula: C47H50N10O6S
• Molecular Weight: 883.05 g/mol
• Exact Mass: 882.36
• IUPAC Name: 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C47H50N10O6S/c48-43-41-42(31-15-17-34(18-16-31)63-33-10-2-1-3-11-33)52-57(44(41)50-30-49-43)32-9-7-23-55(29-32)39(59)14-8-22-54-26-24-53(25-27-54)21-4-5-28-64-37-13-6-12-35-40(37)47(62)56(46(35)61)36-19-20-38(58)51-45(36)60/h1-3,6,8,10-18,30,32,36H,4-5,7,9,19-29H2,(H2,48,49,50)(H,51,58,60)/b14-8+/t32-,36?/m1/s1
• InChIKey: UVWKPAZRAFBOFE-IHIKXAABSA-N
• XLogP: 5.18
• TPSA: 189.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.05
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472854) is 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UVWKPAZRAFBOFE-IHIKXAABSA-N. The full InChI is InChI=1S/C47H50N10O6S/c48-43-41-42(31-15-17-34(18-16-31)63-33-10-2-1-3-11-33)52-57(44(41)50-30-49-43)32-9-7-23-55(29-32)39(59)14-8-22-54-26-24-53(25-27-54)21-4-5-28-64-37-13-6-12-35-40(37)47(62)56(46(35)61)36-19-20-38(58)51-45(36)60/h1-3,6,8,10-18,30,32,36H,4-5,7,9,19-29H2,(H2,48,49,50)(H,51,58,60)/b14-8+/t32-,36?/m1/s1.

What are the key properties of 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 883.05 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).