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

C48H44N10O5 — CID 172872431

IUPAC5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(Cc2ccc(C#CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1
InChIInChI=1S/C48H44N10O5/c49-44-42-43(32-8-13-37(14-9-32)63-36-4-2-1-3-5-36)54-58(45(42)52-29-51-44)34-20-22-55(23-21-34)28-31-7-11-33(50-27-31)10-6-30-18-24-56(25-19-30)35-12-15-38-39(26-35)48(62)57(47(38)61)40-16-17-41(59)53-46(40)60/h1-5,7-9,11-15,26-27,29-30,34,40H,16-25,28H2,(H2,49,51,52)(H,53,59,60)
InChIKeyXMWSKICAFPPYSY-UHFFFAOYSA-N
MW840.95 g/mol
LogP5.77
Rot. Bonds8

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

5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172872431) has the molecular formula C48H44N10O5 and a molecular weight of 840.95 g/mol. Its IUPAC name is 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID172872431
Molecular FormulaC48H44N10O5
Molecular Weight840.95 g/mol
Exact Mass840.35
IUPAC Name5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(Cc2ccc(C#CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1
InChIInChI=1S/C48H44N10O5/c49-44-42-43(32-8-13-37(14-9-32)63-36-4-2-1-3-5-36)54-58(45(42)52-29-51-44)34-20-22-55(23-21-34)28-31-7-11-33(50-27-31)10-6-30-18-24-56(25-19-30)35-12-15-38-39(26-35)48(62)57(47(38)61)40-16-17-41(59)53-46(40)60/h1-5,7-9,11-15,26-27,29-30,34,40H,16-25,28H2,(H2,49,51,52)(H,53,59,60)
InChIKeyXMWSKICAFPPYSY-UHFFFAOYSA-N
XLogP5.77
TPSA181.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]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-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172872431) is 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(Cc2ccc(C#CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1.
What is the InChIKey of 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XMWSKICAFPPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N10O5/c49-44-42-43(32-8-13-37(14-9-32)63-36-4-2-1-3-5-36)54-58(45(42)52-29-51-44)34-20-22-55(23-21-34)28-31-7-11-33(50-27-31)10-6-30-18-24-56(25-19-30)35-12-15-38-39(26-35)48(62)57(47(38)61)40-16-17-41(59)53-46(40)60/h1-5,7-9,11-15,26-27,29-30,34,40H,16-25,28H2,(H2,49,51,52)(H,53,59,60).
What are the key properties of 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 840.95 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172872431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).