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

C38H42F3N9O9 — CID 146552503

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 146552503) has the molecular formula C38H42F3N9O9 and a molecular weight of 825.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 146552503
• Molecular Formula: C38H42F3N9O9
• Molecular Weight: 825.80 g/mol
• Exact Mass: 825.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C38H42F3N9O9/c1-42-32-24(38(39,40)41)21-44-37(47-32)45-25-7-6-22(20-28(25)57-2)34(54)49-14-12-48(13-15-49)30(52)10-16-58-18-19-59-17-11-43-26-5-3-4-23-31(26)36(56)50(35(23)55)27-8-9-29(51)46-33(27)53/h3-7,20-21,27,43H,8-19H2,1-2H3,(H,46,51,53)(H2,42,44,45,47)
• InChIKey: LTBLMKRXHMPJOP-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 213.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.80
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 146552503) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione is CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCNc4cccc5c4C(=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-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is LTBLMKRXHMPJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N9O9/c1-42-32-24(38(39,40)41)21-44-37(47-32)45-25-7-6-22(20-28(25)57-2)34(54)49-14-12-48(13-15-49)30(52)10-16-58-18-19-59-17-11-43-26-5-3-4-23-31(26)36(56)50(35(23)55)27-8-9-29(51)46-33(27)53/h3-7,20-21,27,43H,8-19H2,1-2H3,(H,46,51,53)(H2,42,44,45,47).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 825.80 g/mol, XLogP of 2.51, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146552503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).