N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C46H53F3N8O13S — CID 146309726

IUPACN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C46H53F3N8O13S/c1-56(71(2,63)64)32-6-3-5-30(27-32)28-51-41-35(46(47,48)49)29-52-45(55-41)53-31-9-11-33(12-10-31)69-26-25-68-24-23-67-22-21-66-20-19-65-17-15-38(58)50-16-18-70-37-8-4-7-34-40(37)44(62)57(43(34)61)36-13-14-39(59)54-42(36)60/h3-12,27,29,36H,13-26,28H2,1-2H3,(H,50,58)(H,54,59,60)(H2,51,52,53,55)
InChIKeyQZQNVCJSORWNHR-UHFFFAOYSA-N
MW1015.03 g/mol
LogP3.68
Rot. Bonds28

About N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 146309726) has the molecular formula C46H53F3N8O13S and a molecular weight of 1015.03 g/mol. Its IUPAC name is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID146309726
Molecular FormulaC46H53F3N8O13S
Molecular Weight1015.03 g/mol
Exact Mass1014.34
IUPAC NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C46H53F3N8O13S/c1-56(71(2,63)64)32-6-3-5-30(27-32)28-51-41-35(46(47,48)49)29-52-45(55-41)53-31-9-11-33(12-10-31)69-26-25-68-24-23-67-22-21-66-20-19-65-17-15-38(58)50-16-18-70-37-8-4-7-34-40(37)44(62)57(43(34)61)36-13-14-39(59)54-42(36)60/h3-12,27,29,36H,13-26,28H2,1-2H3,(H,50,58)(H,54,59,60)(H2,51,52,53,55)
InChIKeyQZQNVCJSORWNHR-UHFFFAOYSA-N
XLogP3.68
TPSA255.25 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.03
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 146309726) is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is QZQNVCJSORWNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F3N8O13S/c1-56(71(2,63)64)32-6-3-5-30(27-32)28-51-41-35(46(47,48)49)29-52-45(55-41)53-31-9-11-33(12-10-31)69-26-25-68-24-23-67-22-21-66-20-19-65-17-15-38(58)50-16-18-70-37-8-4-7-34-40(37)44(62)57(43(34)61)36-13-14-39(59)54-42(36)60/h3-12,27,29,36H,13-26,28H2,1-2H3,(H,50,58)(H,54,59,60)(H2,51,52,53,55).
What are the key properties of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1015.03 g/mol, XLogP of 3.68, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146309726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).