5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C52H65F2N11O6 — CID 171482738

IUPAC5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C52H65F2N11O6/c1-34-29-44(62-61-34)57-47-41-33-56-65(48(41)60-52(59-47)55-32-35-18-19-36(53)30-42(35)54)37-24-26-63(27-25-37)46(67)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-71-38-20-21-39-40(31-38)51(70)64(50(39)69)43-22-23-45(66)58-49(43)68/h18-21,29-31,33,37,43H,2-17,22-28,32H2,1H3,(H,58,66,68)(H3,55,57,59,60,61,62)
InChIKeyMWXRCYRZVOENFT-UHFFFAOYSA-N
MW978.16 g/mol
LogP9.38
Rot. Bonds26

About 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482738) has the molecular formula C52H65F2N11O6 and a molecular weight of 978.16 g/mol. Its IUPAC name is 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482738
Molecular FormulaC52H65F2N11O6
Molecular Weight978.16 g/mol
Exact Mass977.51
IUPAC Name5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C52H65F2N11O6/c1-34-29-44(62-61-34)57-47-41-33-56-65(48(41)60-52(59-47)55-32-35-18-19-36(53)30-42(35)54)37-24-26-63(27-25-37)46(67)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-71-38-20-21-39-40(31-38)51(70)64(50(39)69)43-22-23-45(66)58-49(43)68/h18-21,29-31,33,37,43H,2-17,22-28,32H2,1H3,(H,58,66,68)(H3,55,57,59,60,61,62)
InChIKeyMWXRCYRZVOENFT-UHFFFAOYSA-N
XLogP9.38
TPSA209.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.16
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482738) is 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.
What is the InChIKey of 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MWXRCYRZVOENFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65F2N11O6/c1-34-29-44(62-61-34)57-47-41-33-56-65(48(41)60-52(59-47)55-32-35-18-19-36(53)30-42(35)54)37-24-26-63(27-25-37)46(67)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-71-38-20-21-39-40(31-38)51(70)64(50(39)69)43-22-23-45(66)58-49(43)68/h18-21,29-31,33,37,43H,2-17,22-28,32H2,1H3,(H,58,66,68)(H3,55,57,59,60,61,62).
What are the key properties of 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 978.16 g/mol, XLogP of 9.38, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).