2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide

C42H49N11O7S — CID 167418647

IUPAC2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide
SMILESCc1cnc(Nc2ccc(N3CCN(CC(=O)NCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C42H49N11O7S/c1-26-24-45-41(49-37(26)46-29-6-5-7-31(22-29)61(59,60)50-42(2,3)4)47-27-8-11-30(12-9-27)52-20-18-51(19-21-52)25-36(55)44-17-16-43-28-10-13-32-33(23-28)40(58)53(39(32)57)34-14-15-35(54)48-38(34)56/h5-13,22-24,34,43,50H,14-21,25H2,1-4H3,(H,44,55)(H,48,54,56)(H2,45,46,47,49)
InChIKeyZBCYTHNTSKCZLV-UHFFFAOYSA-N
MW851.99 g/mol
LogP3.10
Rot. Bonds14

About 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide

2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide (PubChem CID 167418647) has the molecular formula C42H49N11O7S and a molecular weight of 851.99 g/mol. Its IUPAC name is 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide
PubChem CID167418647
Molecular FormulaC42H49N11O7S
Molecular Weight851.99 g/mol
Exact Mass851.35
IUPAC Name2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide
SMILESCc1cnc(Nc2ccc(N3CCN(CC(=O)NCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C42H49N11O7S/c1-26-24-45-41(49-37(26)46-29-6-5-7-31(22-29)61(59,60)50-42(2,3)4)47-27-8-11-30(12-9-27)52-20-18-51(19-21-52)25-36(55)44-17-16-43-28-10-13-32-33(23-28)40(58)53(39(32)57)34-14-15-35(54)48-38(34)56/h5-13,22-24,34,43,50H,14-21,25H2,1-4H3,(H,44,55)(H,48,54,56)(H2,45,46,47,49)
InChIKeyZBCYTHNTSKCZLV-UHFFFAOYSA-N
XLogP3.10
TPSA227.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.99
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide?
The IUPAC name of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide (CID 167418647) is 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide is Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide?
The InChIKey is ZBCYTHNTSKCZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N11O7S/c1-26-24-45-41(49-37(26)46-29-6-5-7-31(22-29)61(59,60)50-42(2,3)4)47-27-8-11-30(12-9-27)52-20-18-51(19-21-52)25-36(55)44-17-16-43-28-10-13-32-33(23-28)40(58)53(39(32)57)34-14-15-35(54)48-38(34)56/h5-13,22-24,34,43,50H,14-21,25H2,1-4H3,(H,44,55)(H,48,54,56)(H2,45,46,47,49).
What are the key properties of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide?
2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide has a molecular weight of 851.99 g/mol, XLogP of 3.10, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide is sourced from PubChem (CID 167418647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).