2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C42H53BrFN9O7S — CID 155184588

IUPAC2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C42H53BrFN9O7S/c43-31-25-47-42(51-39(31)49-33-15-10-14-32(44)37(33)38(45)56)48-28-19-22-52(23-20-28)61(59,60)24-21-46-35(54)16-8-6-4-2-1-3-5-7-11-27-12-9-13-29-30(27)26-53(41(29)58)34-17-18-36(55)50-40(34)57/h9-10,12-15,25,28,34H,1-8,11,16-24,26H2,(H2,45,56)(H,46,54)(H,50,55,57)(H2,47,48,49,51)
InChIKeySJWGHYRMIMWVCY-UHFFFAOYSA-N
MW926.91 g/mol
LogP5.06
Rot. Bonds21

About 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184588) has the molecular formula C42H53BrFN9O7S and a molecular weight of 926.91 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184588
Molecular FormulaC42H53BrFN9O7S
Molecular Weight926.91 g/mol
Exact Mass925.30
IUPAC Name2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C42H53BrFN9O7S/c43-31-25-47-42(51-39(31)49-33-15-10-14-32(44)37(33)38(45)56)48-28-19-22-52(23-20-28)61(59,60)24-21-46-35(54)16-8-6-4-2-1-3-5-7-11-27-12-9-13-29-30(27)26-53(41(29)58)34-17-18-36(55)50-40(34)57/h9-10,12-15,25,28,34H,1-8,11,16-24,26H2,(H2,45,56)(H,46,54)(H,50,55,57)(H2,47,48,49,51)
InChIKeySJWGHYRMIMWVCY-UHFFFAOYSA-N
XLogP5.06
TPSA225.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.91
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184588) is 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is SJWGHYRMIMWVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53BrFN9O7S/c43-31-25-47-42(51-39(31)49-33-15-10-14-32(44)37(33)38(45)56)48-28-19-22-52(23-20-28)61(59,60)24-21-46-35(54)16-8-6-4-2-1-3-5-7-11-27-12-9-13-29-30(27)26-53(41(29)58)34-17-18-36(55)50-40(34)57/h9-10,12-15,25,28,34H,1-8,11,16-24,26H2,(H2,45,56)(H,46,54)(H,50,55,57)(H2,47,48,49,51).
What are the key properties of 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 926.91 g/mol, XLogP of 5.06, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undecanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).