N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide

C42H49BrN8O8S — CID 155184575

IUPACN-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide
SMILESO=C(CCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCO4)n2)CC1
InChIInChI=1S/C42H49BrN8O8S/c43-32-25-45-42(49-39(32)47-33-14-10-15-35-38(33)59-27-58-35)46-29-19-22-50(23-20-29)60(56,57)24-21-44-36(52)16-8-6-4-2-1-3-5-7-11-28-12-9-13-30-31(28)26-51(41(30)55)34-17-18-37(53)48-40(34)54/h9-10,12-15,25,29,34H,1-6,8,16-24,26-27H2,(H,44,52)(H,48,53,54)(H2,45,46,47,49)
InChIKeyYQDMBTHMCKJXQC-UHFFFAOYSA-N
MW905.87 g/mol
LogP4.97
Rot. Bonds17

About N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide

N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide (PubChem CID 155184575) has the molecular formula C42H49BrN8O8S and a molecular weight of 905.87 g/mol. Its IUPAC name is N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide
PubChem CID155184575
Molecular FormulaC42H49BrN8O8S
Molecular Weight905.87 g/mol
Exact Mass904.26
IUPAC NameN-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide
SMILESO=C(CCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCO4)n2)CC1
InChIInChI=1S/C42H49BrN8O8S/c43-32-25-45-42(49-39(32)47-33-14-10-15-35-38(33)59-27-58-35)46-29-19-22-50(23-20-29)60(56,57)24-21-44-36(52)16-8-6-4-2-1-3-5-7-11-28-12-9-13-30-31(28)26-51(41(30)55)34-17-18-37(53)48-40(34)54/h9-10,12-15,25,29,34H,1-6,8,16-24,26-27H2,(H,44,52)(H,48,53,54)(H2,45,46,47,49)
InChIKeyYQDMBTHMCKJXQC-UHFFFAOYSA-N
XLogP4.97
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.87
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide with MolForge

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Related Compounds

N-[2-[4-[[5-bromo-4-(2,3-dihydro-1-benzofuran-7-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
CID 165006028
N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
CID 155184807
2-[[5-bromo-2-[[1-[2-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide
CID 165099827
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
3-[7-[10-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]dec-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163296758
N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 166634927
3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172541437
2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706035

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide?
The IUPAC name of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide (CID 155184575) is N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide.
What is the SMILES notation for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide?
The canonical SMILES for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide is O=C(CCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCO4)n2)CC1.
What is the InChIKey of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide?
The InChIKey is YQDMBTHMCKJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BrN8O8S/c43-32-25-45-42(49-39(32)47-33-14-10-15-35-38(33)59-27-58-35)46-29-19-22-50(23-20-29)60(56,57)24-21-44-36(52)16-8-6-4-2-1-3-5-7-11-28-12-9-13-30-31(28)26-51(41(30)55)34-17-18-37(53)48-40(34)54/h9-10,12-15,25,29,34H,1-6,8,16-24,26-27H2,(H,44,52)(H,48,53,54)(H2,45,46,47,49).
What are the key properties of N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide?
N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide has a molecular weight of 905.87 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-bromopyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]-11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynamide is sourced from PubChem (CID 155184575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).