5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H45F2N11O8 — CID 171482740

About 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482740) has the molecular formula C42H45F2N11O8 and a molecular weight of 869.89 g/mol. Its IUPAC name is 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171482740
• Molecular Formula: C42H45F2N11O8
• Molecular Weight: 869.89 g/mol
• Exact Mass: 869.34
• IUPAC Name: 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
• InChI: InChI=1S/C42H45F2N11O8/c1-24-19-34(52-51-24)47-37-31-23-46-55(38(31)50-42(49-37)45-22-25-3-4-26(43)20-32(25)44)27-9-12-53(13-10-27)36(57)11-16-62-18-17-61-14-2-15-63-28-5-6-29-30(21-28)41(60)54(40(29)59)33-7-8-35(56)48-39(33)58/h3-6,19-21,23,27,33H,2,7-18,22H2,1H3,(H,48,56,58)(H3,45,47,49,50,51,52)
• InChIKey: MWMMHTUCRBLFMA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 227.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.89
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
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 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482740) is 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.

What is the InChIKey of 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MWMMHTUCRBLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N11O8/c1-24-19-34(52-51-24)47-37-31-23-46-55(38(31)50-42(49-37)45-22-25-3-4-26(43)20-32(25)44)27-9-12-53(13-10-27)36(57)11-16-62-18-17-61-14-2-15-63-28-5-6-29-30(21-28)41(60)54(40(29)59)33-7-8-35(56)48-39(33)58/h3-6,19-21,23,27,33H,2,7-18,22H2,1H3,(H,48,56,58)(H3,45,47,49,50,51,52).

What are the key properties of 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 869.89 g/mol, XLogP of 3.95, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).