4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H52N12O10 — CID 147849369

IUPAC4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cnnn2CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C48H52N12O10/c49-43-41-42(31-11-13-34(14-12-31)70-33-7-2-1-3-8-33)55-60(44(41)52-30-51-43)32-6-5-18-57(29-32)47(64)38-28-53-56-58(38)19-21-67-23-25-69-27-26-68-24-22-66-20-17-50-36-10-4-9-35-40(36)48(65)59(46(35)63)37-15-16-39(61)54-45(37)62/h1-4,7-14,28,30,32,37,50H,5-6,15-27,29H2,(H2,49,51,52)(H,54,61,62)/t32-,37?/m1/s1
InChIKeyHUNBRRVYOODLNY-ZIQZBVCVSA-N
MW957.02 g/mol
LogP3.52
Rot. Bonds22

About 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 147849369) has the molecular formula C48H52N12O10 and a molecular weight of 957.02 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID147849369
Molecular FormulaC48H52N12O10
Molecular Weight957.02 g/mol
Exact Mass956.39
IUPAC Name4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cnnn2CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C48H52N12O10/c49-43-41-42(31-11-13-34(14-12-31)70-33-7-2-1-3-8-33)55-60(44(41)52-30-51-43)32-6-5-18-57(29-32)47(64)38-28-53-56-58(38)19-21-67-23-25-69-27-26-68-24-22-66-20-17-50-36-10-4-9-35-40(36)48(65)59(46(35)63)37-15-16-39(61)54-45(37)62/h1-4,7-14,28,30,32,37,50H,5-6,15-27,29H2,(H2,49,51,52)(H,54,61,62)/t32-,37?/m1/s1
InChIKeyHUNBRRVYOODLNY-ZIQZBVCVSA-N
XLogP3.52
TPSA262.37 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.02
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 147849369) is 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cnnn2CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HUNBRRVYOODLNY-ZIQZBVCVSA-N. The full InChI is InChI=1S/C48H52N12O10/c49-43-41-42(31-11-13-34(14-12-31)70-33-7-2-1-3-8-33)55-60(44(41)52-30-51-43)32-6-5-18-57(29-32)47(64)38-28-53-56-58(38)19-21-67-23-25-69-27-26-68-24-22-66-20-17-50-36-10-4-9-35-40(36)48(65)59(46(35)63)37-15-16-39(61)54-45(37)62/h1-4,7-14,28,30,32,37,50H,5-6,15-27,29H2,(H2,49,51,52)(H,54,61,62)/t32-,37?/m1/s1.
What are the key properties of 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 957.02 g/mol, XLogP of 3.52, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 147849369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).