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

C39H46F3N9O9 — CID 146552507

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C39H46F3N9O9/c1-43-33-26(39(40,41)42)23-45-38(48-33)46-27-7-6-24(22-30(27)57-2)35(54)50-13-11-49(12-14-50)15-17-59-19-21-60-20-18-58-16-10-44-28-5-3-4-25-32(28)37(56)51(36(25)55)29-8-9-31(52)47-34(29)53/h3-7,22-23,29,44H,8-21H2,1-2H3,(H,47,52,53)(H2,43,45,46,48)
InChIKeyZSKPZLABYUOCML-UHFFFAOYSA-N
MW841.84 g/mol
LogP2.61
Rot. Bonds19

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 146552507) has the molecular formula C39H46F3N9O9 and a molecular weight of 841.84 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID146552507
Molecular FormulaC39H46F3N9O9
Molecular Weight841.84 g/mol
Exact Mass841.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C39H46F3N9O9/c1-43-33-26(39(40,41)42)23-45-38(48-33)46-27-7-6-24(22-30(27)57-2)35(54)50-13-11-49(12-14-50)15-17-59-19-21-60-20-18-58-16-10-44-28-5-3-4-25-32(28)37(56)51(36(25)55)29-8-9-31(52)47-34(29)53/h3-7,22-23,29,44H,8-21H2,1-2H3,(H,47,52,53)(H2,43,45,46,48)
InChIKeyZSKPZLABYUOCML-UHFFFAOYSA-N
XLogP2.61
TPSA205.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.84
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]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-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 146552507) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]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-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOCCNc4cccc5c4C(=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-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is ZSKPZLABYUOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N9O9/c1-43-33-26(39(40,41)42)23-45-38(48-33)46-27-7-6-24(22-30(27)57-2)35(54)50-13-11-49(12-14-50)15-17-59-19-21-60-20-18-58-16-10-44-28-5-3-4-25-32(28)37(56)51(36(25)55)29-8-9-31(52)47-34(29)53/h3-7,22-23,29,44H,8-21H2,1-2H3,(H,47,52,53)(H2,43,45,46,48).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 841.84 g/mol, XLogP of 2.61, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146552507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).