4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H51N11O6 — CID 166472671

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

4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472671) has the molecular formula C46H51N11O6 and a molecular weight of 853.99 g/mol. Its IUPAC name is 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472671
• Molecular Formula: C46H51N11O6
• Molecular Weight: 853.99 g/mol
• Exact Mass: 853.40
• IUPAC Name: 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C46H51N11O6/c47-42-40-41(30-14-16-33(17-15-30)63-32-9-2-1-3-10-32)52-57(43(40)50-29-49-42)31-8-5-23-55(28-31)38(59)13-6-21-53-24-26-54(27-25-53)22-7-20-48-35-12-4-11-34-39(35)46(62)56(45(34)61)36-18-19-37(58)51-44(36)60/h1-4,9-12,14-17,29,31,36,48H,5-8,13,18-28H2,(H2,47,49,50)(H,51,58,60)/t31-,36?/m1/s1
• InChIKey: YELWNGKAQKULTB-RACIXVTASA-N
• XLogP: 4.33
• TPSA: 201.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.99
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472671) is 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

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

The InChIKey is YELWNGKAQKULTB-RACIXVTASA-N. The full InChI is InChI=1S/C46H51N11O6/c47-42-40-41(30-14-16-33(17-15-30)63-32-9-2-1-3-10-32)52-57(43(40)50-29-49-42)31-8-5-23-55(28-31)38(59)13-6-21-53-24-26-54(27-25-53)22-7-20-48-35-12-4-11-34-39(35)46(62)56(45(34)61)36-18-19-37(58)51-44(36)60/h1-4,9-12,14-17,29,31,36,48H,5-8,13,18-28H2,(H2,47,49,50)(H,51,58,60)/t31-,36?/m1/s1.

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

4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 853.99 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).