2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C41H50F3N9O10 — CID 146552510

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C41H50F3N9O10/c1-45-35-28(41(42,43)44)25-47-40(50-35)48-29-7-6-26(24-32(29)59-2)37(56)52-13-11-51(12-14-52)15-17-61-19-21-63-23-22-62-20-18-60-16-10-46-30-5-3-4-27-34(30)39(58)53(38(27)57)31-8-9-33(54)49-36(31)55/h3-7,24-25,31,46H,8-23H2,1-2H3,(H,49,54,55)(H2,45,47,48,50)
InChIKeyFSAWYWAIHFCKHA-UHFFFAOYSA-N
MW885.90 g/mol
LogP2.63
Rot. Bonds22

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 146552510) has the molecular formula C41H50F3N9O10 and a molecular weight of 885.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID146552510
Molecular FormulaC41H50F3N9O10
Molecular Weight885.90 g/mol
Exact Mass885.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C41H50F3N9O10/c1-45-35-28(41(42,43)44)25-47-40(50-35)48-29-7-6-26(24-32(29)59-2)37(56)52-13-11-51(12-14-52)15-17-61-19-21-63-23-22-62-20-18-60-16-10-46-30-5-3-4-27-34(30)39(58)53(38(27)57)31-8-9-33(54)49-36(31)55/h3-7,24-25,31,46H,8-23H2,1-2H3,(H,49,54,55)(H2,45,47,48,50)
InChIKeyFSAWYWAIHFCKHA-UHFFFAOYSA-N
XLogP2.63
TPSA215.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.90
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 146552510) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is FSAWYWAIHFCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F3N9O10/c1-45-35-28(41(42,43)44)25-47-40(50-35)48-29-7-6-26(24-32(29)59-2)37(56)52-13-11-51(12-14-52)15-17-61-19-21-63-23-22-62-20-18-60-16-10-46-30-5-3-4-27-34(30)39(58)53(38(27)57)31-8-9-33(54)49-36(31)55/h3-7,24-25,31,46H,8-23H2,1-2H3,(H,49,54,55)(H2,45,47,48,50).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 885.90 g/mol, XLogP of 2.63, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146552510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).