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

C39H40F2N12O4 — CID 171482727

IUPAC5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIInChI=1S/C39H40F2N12O4/c1-21-14-32(49-48-21)44-34-29-18-43-53(35(29)47-39(46-34)42-17-23-2-3-24(40)15-30(23)41)25-9-11-50(12-10-25)19-22-8-13-51(20-22)26-4-5-27-28(16-26)38(57)52(37(27)56)31-6-7-33(54)45-36(31)55/h2-5,14-16,18,22,25,31H,6-13,17,19-20H2,1H3,(H,45,54,55)(H3,42,44,46,47,48,49)
InChIKeyRLSACRBXPDUBLH-UHFFFAOYSA-N
MW778.83 g/mol
LogP4.06
Rot. Bonds10

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

5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482727) has the molecular formula C39H40F2N12O4 and a molecular weight of 778.83 g/mol. Its IUPAC name is 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482727
Molecular FormulaC39H40F2N12O4
Molecular Weight778.83 g/mol
Exact Mass778.33
IUPAC Name5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIInChI=1S/C39H40F2N12O4/c1-21-14-32(49-48-21)44-34-29-18-43-53(35(29)47-39(46-34)42-17-23-2-3-24(40)15-30(23)41)25-9-11-50(12-10-25)19-22-8-13-51(20-22)26-4-5-27-28(16-26)38(57)52(37(27)56)31-6-7-33(54)45-36(31)55/h2-5,14-16,18,22,25,31H,6-13,17,19-20H2,1H3,(H,45,54,55)(H3,42,44,46,47,48,49)
InChIKeyRLSACRBXPDUBLH-UHFFFAOYSA-N
XLogP4.06
TPSA186.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[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]methyl]pyrrolidin-1-yl]-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-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482727) is 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1.
What is the InChIKey of 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RLSACRBXPDUBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N12O4/c1-21-14-32(49-48-21)44-34-29-18-43-53(35(29)47-39(46-34)42-17-23-2-3-24(40)15-30(23)41)25-9-11-50(12-10-25)19-22-8-13-51(20-22)26-4-5-27-28(16-26)38(57)52(37(27)56)31-6-7-33(54)45-36(31)55/h2-5,14-16,18,22,25,31H,6-13,17,19-20H2,1H3,(H,45,54,55)(H3,42,44,46,47,48,49).
What are the key properties of 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 778.83 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).