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

C41H43F3N8O10S — CID 146309712

IUPACN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C41H43F3N8O10S/c1-51(63(2,58)59)27-7-3-6-25(22-27)23-46-36-30(41(42,43)44)24-47-40(50-36)48-26-10-12-28(13-11-26)61-19-5-18-60-20-16-33(53)45-17-21-62-32-9-4-8-29-35(32)39(57)52(38(29)56)31-14-15-34(54)49-37(31)55/h3-4,6-13,22,24,31H,5,14-21,23H2,1-2H3,(H,45,53)(H,49,54,55)(H2,46,47,48,50)
InChIKeyATTMBNXPUWOYNQ-UHFFFAOYSA-N
MW896.90 g/mol
LogP4.02
Rot. Bonds20

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

N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide (PubChem CID 146309712) has the molecular formula C41H43F3N8O10S and a molecular weight of 896.90 g/mol. Its IUPAC name is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
PubChem CID146309712
Molecular FormulaC41H43F3N8O10S
Molecular Weight896.90 g/mol
Exact Mass896.28
IUPAC NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C41H43F3N8O10S/c1-51(63(2,58)59)27-7-3-6-25(22-27)23-46-36-30(41(42,43)44)24-47-40(50-36)48-26-10-12-28(13-11-26)61-19-5-18-60-20-16-33(53)45-17-21-62-32-9-4-8-29-35(32)39(57)52(38(29)56)31-14-15-34(54)49-37(31)55/h3-4,6-13,22,24,31H,5,14-21,23H2,1-2H3,(H,45,53)(H,49,54,55)(H2,46,47,48,50)
InChIKeyATTMBNXPUWOYNQ-UHFFFAOYSA-N
XLogP4.02
TPSA227.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.90
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide?
The IUPAC name of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide (CID 146309712) is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide.
What is the SMILES notation for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide?
The canonical SMILES for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide is CN(c1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=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-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide?
The InChIKey is ATTMBNXPUWOYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N8O10S/c1-51(63(2,58)59)27-7-3-6-25(22-27)23-46-36-30(41(42,43)44)24-47-40(50-36)48-26-10-12-28(13-11-26)61-19-5-18-60-20-16-33(53)45-17-21-62-32-9-4-8-29-35(32)39(57)52(38(29)56)31-14-15-34(54)49-37(31)55/h3-4,6-13,22,24,31H,5,14-21,23H2,1-2H3,(H,45,53)(H,49,54,55)(H2,46,47,48,50).
What are the key properties of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide?
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide has a molecular weight of 896.90 g/mol, XLogP of 4.02, 20 rotatable bonds, 4 hydrogen bond donors, and 14 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-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide is sourced from PubChem (CID 146309712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).