2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C42H49BrFN9O7S — CID 155184653

IUPAC2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C42H49BrFN9O7S/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,1-6,8,16-24,26H2,(H2,45,56)(H,46,54)(H,50,55,57)(H2,47,48,49,51)
InChIKeyWEVQHYBPKRLIKF-UHFFFAOYSA-N
MW922.88 g/mol
LogP4.48
Rot. Bonds18

About 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoylamino]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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184653) has the molecular formula C42H49BrFN9O7S and a molecular weight of 922.88 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]undec-10-ynoylamino]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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184653
Molecular FormulaC42H49BrFN9O7S
Molecular Weight922.88 g/mol
Exact Mass921.26
IUPAC Name2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C42H49BrFN9O7S/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,1-6,8,16-24,26H2,(H2,45,56)(H,46,54)(H,50,55,57)(H2,47,48,49,51)
InChIKeyWEVQHYBPKRLIKF-UHFFFAOYSA-N
XLogP4.48
TPSA225.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.88
LogP ≤ 54.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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]undec-10-ynoylamino]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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184653) is 2-[[5-bromo-2-[[1-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoylamino]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]undec-10-ynoylamino]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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCC#Cc3cccc4c3CN(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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is WEVQHYBPKRLIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BrFN9O7S/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,1-6,8,16-24,26H2,(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]undec-10-ynoylamino]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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 922.88 g/mol, XLogP of 4.48, 18 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]undec-10-ynoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).