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

C36H33F2N11O6 — CID 171482723

IUPAC5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C36H33F2N11O6/c1-18-12-28(46-45-18)41-31-25-16-40-49(32(25)44-36(43-31)39-15-19-2-3-20(37)13-26(19)38)21-8-10-47(11-9-21)30(51)17-55-22-4-5-23-24(14-22)35(54)48(34(23)53)27-6-7-29(50)42-33(27)52/h2-5,12-14,16,21,27H,6-11,15,17H2,1H3,(H,42,50,52)(H3,39,41,43,44,45,46)
InChIKeyBBPBYISZQBYVMM-UHFFFAOYSA-N
MW753.73 g/mol
LogP3.14
Rot. Bonds10

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

5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482723) has the molecular formula C36H33F2N11O6 and a molecular weight of 753.73 g/mol. Its IUPAC name is 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482723
Molecular FormulaC36H33F2N11O6
Molecular Weight753.73 g/mol
Exact Mass753.26
IUPAC Name5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C36H33F2N11O6/c1-18-12-28(46-45-18)41-31-25-16-40-49(32(25)44-36(43-31)39-15-19-2-3-20(37)13-26(19)38)21-8-10-47(11-9-21)30(51)17-55-22-4-5-23-24(14-22)35(54)48(34(23)53)27-6-7-29(50)42-33(27)52/h2-5,12-14,16,21,27H,6-11,15,17H2,1H3,(H,42,50,52)(H3,39,41,43,44,45,46)
InChIKeyBBPBYISZQBYVMM-UHFFFAOYSA-N
XLogP3.14
TPSA209.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.73
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-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-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482723) is 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.
What is the InChIKey of 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BBPBYISZQBYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N11O6/c1-18-12-28(46-45-18)41-31-25-16-40-49(32(25)44-36(43-31)39-15-19-2-3-20(37)13-26(19)38)21-8-10-47(11-9-21)30(51)17-55-22-4-5-23-24(14-22)35(54)48(34(23)53)27-6-7-29(50)42-33(27)52/h2-5,12-14,16,21,27H,6-11,15,17H2,1H3,(H,42,50,52)(H3,39,41,43,44,45,46).
What are the key properties of 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 753.73 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).