5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H43F3N10O5 — CID 162434112

IUPAC5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)N5CCC(CC5)(C(F)(F)F)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChIInChI=1S/C44H43F3N10O5/c45-44(46,47)43(16-20-53(21-17-43)29-23-54(24-29)28-8-11-32-33(22-28)42(61)56(41(32)60)34-12-13-35(58)51-40(34)59)55-18-14-27(15-19-55)57-39-36(38(48)49-25-50-39)37(52-57)26-6-9-31(10-7-26)62-30-4-2-1-3-5-30/h1-11,22,25,27,29,34H,12-21,23-24H2,(H2,48,49,50)(H,51,58,59)
InChIKeyMUWPYDCMOASSNX-UHFFFAOYSA-N
MW848.90 g/mol
LogP4.90
Rot. Bonds8

About 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162434112) has the molecular formula C44H43F3N10O5 and a molecular weight of 848.90 g/mol. Its IUPAC name is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162434112
Molecular FormulaC44H43F3N10O5
Molecular Weight848.90 g/mol
Exact Mass848.34
IUPAC Name5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)N5CCC(CC5)(C(F)(F)F)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChIInChI=1S/C44H43F3N10O5/c45-44(46,47)43(16-20-53(21-17-43)29-23-54(24-29)28-8-11-32-33(22-28)42(61)56(41(32)60)34-12-13-35(58)51-40(34)59)55-18-14-27(15-19-55)57-39-36(38(48)49-25-50-39)37(52-57)26-6-9-31(10-7-26)62-30-4-2-1-3-5-30/h1-11,22,25,27,29,34H,12-21,23-24H2,(H2,48,49,50)(H,51,58,59)
InChIKeyMUWPYDCMOASSNX-UHFFFAOYSA-N
XLogP4.90
TPSA172.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity1670

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.90
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-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-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162434112) is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)N5CCC(CC5)(C(F)(F)F)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N.
What is the InChIKey of 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MUWPYDCMOASSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3N10O5/c45-44(46,47)43(16-20-53(21-17-43)29-23-54(24-29)28-8-11-32-33(22-28)42(61)56(41(32)60)34-12-13-35(58)51-40(34)59)55-18-14-27(15-19-55)57-39-36(38(48)49-25-50-39)37(52-57)26-6-9-31(10-7-26)62-30-4-2-1-3-5-30/h1-11,22,25,27,29,34H,12-21,23-24H2,(H2,48,49,50)(H,51,58,59).
What are the key properties of 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 848.90 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162434112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).