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

C46H48N12O9 — CID 147324330

IUPAC4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C46H48N12O9/c47-41-39-40(29-11-13-32(14-12-29)67-31-7-2-1-3-8-31)53-58(42(39)50-28-49-41)30-6-5-18-55(26-30)45(62)35-27-56(54-52-35)19-21-65-23-25-66-24-22-64-20-17-48-34-10-4-9-33-38(34)46(63)57(44(33)61)36-15-16-37(59)51-43(36)60/h1-4,7-14,27-28,30,36,48H,5-6,15-26H2,(H2,47,49,50)(H,51,59,60)
InChIKeyDAKOVCJVMZQQAH-UHFFFAOYSA-N
MW912.96 g/mol
LogP3.50
Rot. Bonds19

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

4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 147324330) has the molecular formula C46H48N12O9 and a molecular weight of 912.96 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID147324330
Molecular FormulaC46H48N12O9
Molecular Weight912.96 g/mol
Exact Mass912.37
IUPAC Name4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C46H48N12O9/c47-41-39-40(29-11-13-32(14-12-29)67-31-7-2-1-3-8-31)53-58(42(39)50-28-49-41)30-6-5-18-55(26-30)45(62)35-27-56(54-52-35)19-21-65-23-25-66-24-22-64-20-17-48-34-10-4-9-33-38(34)46(63)57(44(33)61)36-15-16-37(59)51-43(36)60/h1-4,7-14,27-28,30,36,48H,5-6,15-26H2,(H2,47,49,50)(H,51,59,60)
InChIKeyDAKOVCJVMZQQAH-UHFFFAOYSA-N
XLogP3.50
TPSA253.14 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.96
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]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-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 147324330) is 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]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-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1.
What is the InChIKey of 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DAKOVCJVMZQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N12O9/c47-41-39-40(29-11-13-32(14-12-29)67-31-7-2-1-3-8-31)53-58(42(39)50-28-49-41)30-6-5-18-55(26-30)45(62)35-27-56(54-52-35)19-21-65-23-25-66-24-22-64-20-17-48-34-10-4-9-33-38(34)46(63)57(44(33)61)36-15-16-37(59)51-43(36)60/h1-4,7-14,27-28,30,36,48H,5-6,15-26H2,(H2,47,49,50)(H,51,59,60).
What are the key properties of 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 912.96 g/mol, XLogP of 3.50, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 147324330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).