3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H52F3N9O11 — CID 146552786

IUPAC3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C42H52F3N9O11/c1-46-36-28(42(43,44)45)25-48-41(51-36)49-29-7-6-26(24-32(29)61-2)38(58)53-14-12-52(13-15-53)34(56)10-16-62-18-20-64-22-23-65-21-19-63-17-11-47-30-5-3-4-27-35(30)40(60)54(39(27)59)31-8-9-33(55)50-37(31)57/h3-7,24-25,31,39,47,59H,8-23H2,1-2H3,(H,50,55,57)(H2,46,48,49,51)
InChIKeyBWCWLPYSSXIIBD-UHFFFAOYSA-N
MW915.92 g/mol
LogP2.39
Rot. Bonds22

About 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146552786) has the molecular formula C42H52F3N9O11 and a molecular weight of 915.92 g/mol. Its IUPAC name is 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146552786
Molecular FormulaC42H52F3N9O11
Molecular Weight915.92 g/mol
Exact Mass915.37
IUPAC Name3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C42H52F3N9O11/c1-46-36-28(42(43,44)45)25-48-41(51-36)49-29-7-6-26(24-32(29)61-2)38(58)53-14-12-52(13-15-53)34(56)10-16-62-18-20-64-22-23-65-21-19-63-17-11-47-30-5-3-4-27-35(30)40(60)54(39(27)59)31-8-9-33(55)50-37(31)57/h3-7,24-25,31,39,47,59H,8-23H2,1-2H3,(H,50,55,57)(H2,46,48,49,51)
InChIKeyBWCWLPYSSXIIBD-UHFFFAOYSA-N
XLogP2.39
TPSA235.35 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.92
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146552786) is 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BWCWLPYSSXIIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N9O11/c1-46-36-28(42(43,44)45)25-48-41(51-36)49-29-7-6-26(24-32(29)61-2)38(58)53-14-12-52(13-15-53)34(56)10-16-62-18-20-64-22-23-65-21-19-63-17-11-47-30-5-3-4-27-35(30)40(60)54(39(27)59)31-8-9-33(55)50-37(31)57/h3-7,24-25,31,39,47,59H,8-23H2,1-2H3,(H,50,55,57)(H2,46,48,49,51).
What are the key properties of 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 915.92 g/mol, XLogP of 2.39, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146552786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).