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

C40H41F3N8O8 — CID 146320448

IUPACN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
SMILESCNc1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C40H41F3N8O8/c1-44-26-6-2-5-24(21-26)22-46-35-29(40(41,42)43)23-47-39(50-35)48-25-9-11-27(12-10-25)58-18-4-17-57-19-15-32(52)45-16-20-59-31-8-3-7-28-34(31)38(56)51(37(28)55)30-13-14-33(53)49-36(30)54/h2-3,5-12,21,23,30,44H,4,13-20,22H2,1H3,(H,45,52)(H,49,53,54)(H2,46,47,48,50)
InChIKeyLXAMDOKYVUCUAZ-UHFFFAOYSA-N
MW818.81 g/mol
LogP4.66
Rot. Bonds19

About N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-(methylamino)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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide (PubChem CID 146320448) has the molecular formula C40H41F3N8O8 and a molecular weight of 818.81 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-(methylamino)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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
PubChem CID146320448
Molecular FormulaC40H41F3N8O8
Molecular Weight818.81 g/mol
Exact Mass818.30
IUPAC NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
SMILESCNc1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C40H41F3N8O8/c1-44-26-6-2-5-24(21-26)22-46-35-29(40(41,42)43)23-47-39(50-35)48-25-9-11-27(12-10-25)58-18-4-17-57-19-15-32(52)45-16-20-59-31-8-3-7-28-34(31)38(56)51(37(28)55)30-13-14-33(53)49-36(30)54/h2-3,5-12,21,23,30,44H,4,13-20,22H2,1H3,(H,45,52)(H,49,53,54)(H2,46,47,48,50)
InChIKeyLXAMDOKYVUCUAZ-UHFFFAOYSA-N
XLogP4.66
TPSA202.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-[3-[4-[[4-[[3-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]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-[3-[4-[[4-[[3-(methylamino)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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide (CID 146320448) is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-(methylamino)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-(methylamino)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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide is CNc1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide?
The InChIKey is LXAMDOKYVUCUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N8O8/c1-44-26-6-2-5-24(21-26)22-46-35-29(40(41,42)43)23-47-39(50-35)48-25-9-11-27(12-10-25)58-18-4-17-57-19-15-32(52)45-16-20-59-31-8-3-7-28-34(31)38(56)51(37(28)55)30-13-14-33(53)49-36(30)54/h2-3,5-12,21,23,30,44H,4,13-20,22H2,1H3,(H,45,52)(H,49,53,54)(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-(methylamino)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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide has a molecular weight of 818.81 g/mol, XLogP of 4.66, 19 rotatable bonds, 5 hydrogen bond donors, and 13 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-(methylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide is sourced from PubChem (CID 146320448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).