3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H56N10O8S — CID 166472799

About 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166472799) has the molecular formula C49H56N10O8S and a molecular weight of 945.12 g/mol. Its IUPAC name is 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166472799
• Molecular Formula: C49H56N10O8S
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.40
• IUPAC Name: 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(C(=O)COCCOCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C49H56N10O8S/c50-46-44-45(33-13-15-36(16-14-33)67-35-8-2-1-3-9-35)54-59(47(44)52-32-51-46)34-7-5-20-57(29-34)42(61)12-6-19-55-21-23-56(24-22-55)43(62)31-66-26-25-65-27-28-68-40-11-4-10-37-38(40)30-58(49(37)64)39-17-18-41(60)53-48(39)63/h1-4,8-11,13-16,32,34,39H,5-7,12,17-31H2,(H2,50,51,52)(H,53,60,63)/t34-,39?/m1/s1
• InChIKey: QLIKLHYAKMTOSE-PQVOGGOYSA-N
• XLogP: 4.54
• TPSA: 207.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166472799) is 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(C(=O)COCCOCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QLIKLHYAKMTOSE-PQVOGGOYSA-N. The full InChI is InChI=1S/C49H56N10O8S/c50-46-44-45(33-13-15-36(16-14-33)67-35-8-2-1-3-9-35)54-59(47(44)52-32-51-46)34-7-5-20-57(29-34)42(61)12-6-19-55-21-23-56(24-22-55)43(62)31-66-26-25-65-27-28-68-40-11-4-10-37-38(40)30-58(49(37)64)39-17-18-41(60)53-48(39)63/h1-4,8-11,13-16,32,34,39H,5-7,12,17-31H2,(H2,50,51,52)(H,53,60,63)/t34-,39?/m1/s1.

What are the key properties of 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 945.12 g/mol, XLogP of 4.54, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166472799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).