5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H39F2N11O7 — CID 171482720

IUPAC5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C39H39F2N11O7/c1-21-16-31(49-48-21)44-34-28-20-43-52(35(28)47-39(46-34)42-19-22-2-3-23(40)17-29(22)41)24-8-11-50(12-9-24)33(54)10-13-58-14-15-59-25-4-5-26-27(18-25)38(57)51(37(26)56)30-6-7-32(53)45-36(30)55/h2-5,16-18,20,24,30H,6-15,19H2,1H3,(H,45,53,55)(H3,42,44,46,47,48,49)
InChIKeyPHXKQXWXBGSLGT-UHFFFAOYSA-N
MW811.81 g/mol
LogP3.54
Rot. Bonds14

About 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482720) has the molecular formula C39H39F2N11O7 and a molecular weight of 811.81 g/mol. Its IUPAC name is 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482720
Molecular FormulaC39H39F2N11O7
Molecular Weight811.81 g/mol
Exact Mass811.30
IUPAC Name5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C39H39F2N11O7/c1-21-16-31(49-48-21)44-34-28-20-43-52(35(28)47-39(46-34)42-19-22-2-3-23(40)17-29(22)41)24-8-11-50(12-9-24)33(54)10-13-58-14-15-59-25-4-5-26-27(18-25)38(57)51(37(26)56)30-6-7-32(53)45-36(30)55/h2-5,16-18,20,24,30H,6-15,19H2,1H3,(H,45,53,55)(H3,42,44,46,47,48,49)
InChIKeyPHXKQXWXBGSLGT-UHFFFAOYSA-N
XLogP3.54
TPSA218.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.81
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[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]-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-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482720) is 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.
What is the InChIKey of 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PHXKQXWXBGSLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N11O7/c1-21-16-31(49-48-21)44-34-28-20-43-52(35(28)47-39(46-34)42-19-22-2-3-23(40)17-29(22)41)24-8-11-50(12-9-24)33(54)10-13-58-14-15-59-25-4-5-26-27(18-25)38(57)51(37(26)56)30-6-7-32(53)45-36(30)55/h2-5,16-18,20,24,30H,6-15,19H2,1H3,(H,45,53,55)(H3,42,44,46,47,48,49).
What are the key properties of 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 811.81 g/mol, XLogP of 3.54, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).