5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H51N11O6 — CID 172872432

IUPAC5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
InChIInChI=1S/C47H51N11O6/c48-43-41-42(31-6-9-35(10-7-31)64-34-4-2-1-3-5-34)52-58(44(41)50-29-49-43)32-16-20-56(21-17-32)40(60)28-54-24-22-53(23-25-54)27-30-14-18-55(19-15-30)33-8-11-36-37(26-33)47(63)57(46(36)62)38-12-13-39(59)51-45(38)61/h1-11,26,29-30,32,38H,12-25,27-28H2,(H2,48,49,50)(H,51,59,61)
InChIKeyLFNMIAGMJGUCIW-UHFFFAOYSA-N
MW866.00 g/mol
LogP3.97
Rot. Bonds10

About 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172872432) has the molecular formula C47H51N11O6 and a molecular weight of 866.00 g/mol. Its IUPAC name is 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID172872432
Molecular FormulaC47H51N11O6
Molecular Weight866.00 g/mol
Exact Mass865.40
IUPAC Name5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
InChIInChI=1S/C47H51N11O6/c48-43-41-42(31-6-9-35(10-7-31)64-34-4-2-1-3-5-34)52-58(44(41)50-29-49-43)32-16-20-56(21-17-32)40(60)28-54-24-22-53(23-25-54)27-30-14-18-55(19-15-30)33-8-11-36-37(26-33)47(63)57(46(36)62)38-12-13-39(59)51-45(38)61/h1-11,26,29-30,32,38H,12-25,27-28H2,(H2,48,49,50)(H,51,59,61)
InChIKeyLFNMIAGMJGUCIW-UHFFFAOYSA-N
XLogP3.97
TPSA192.43 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172872432) is 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1.
What is the InChIKey of 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LFNMIAGMJGUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N11O6/c48-43-41-42(31-6-9-35(10-7-31)64-34-4-2-1-3-5-34)52-58(44(41)50-29-49-43)32-16-20-56(21-17-32)40(60)28-54-24-22-53(23-25-54)27-30-14-18-55(19-15-30)33-8-11-36-37(26-33)47(63)57(46(36)62)38-12-13-39(59)51-45(38)61/h1-11,26,29-30,32,38H,12-25,27-28H2,(H2,48,49,50)(H,51,59,61).
What are the key properties of 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 866.00 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172872432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).