5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H61F2N11O6 — CID 171482743

About 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482743) has the molecular formula C50H61F2N11O6 and a molecular weight of 950.10 g/mol. Its IUPAC name is 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171482743
• Molecular Formula: C50H61F2N11O6
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.48
• IUPAC Name: 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
• InChI: InChI=1S/C50H61F2N11O6/c1-32-27-42(60-59-32)55-45-39-31-54-63(46(39)58-50(57-45)53-30-33-16-17-34(51)28-40(33)52)35-22-24-61(25-23-35)44(65)15-13-11-9-7-5-3-2-4-6-8-10-12-14-26-69-36-18-19-37-38(29-36)49(68)62(48(37)67)41-20-21-43(64)56-47(41)66/h16-19,27-29,31,35,41H,2-15,20-26,30H2,1H3,(H,56,64,66)(H3,53,55,57,58,59,60)
• InChIKey: ZHVSZMUFGGSGRX-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 209.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.10
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482743) is 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.

What is the InChIKey of 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZHVSZMUFGGSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61F2N11O6/c1-32-27-42(60-59-32)55-45-39-31-54-63(46(39)58-50(57-45)53-30-33-16-17-34(51)28-40(33)52)35-22-24-61(25-23-35)44(65)15-13-11-9-7-5-3-2-4-6-8-10-12-14-26-69-36-18-19-37-38(29-36)49(68)62(48(37)67)41-20-21-43(64)56-47(41)66/h16-19,27-29,31,35,41H,2-15,20-26,30H2,1H3,(H,56,64,66)(H3,53,55,57,58,59,60).

What are the key properties of 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 950.10 g/mol, XLogP of 8.60, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).