[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

C35H38F3N9O8S — CID 175169045

IUPAC[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)ON(C5CCONO5)O6)C4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C35H38F3N9O8S/c1-56(49,50)47(55-33(48)35(36,37)38)24-8-6-23(7-9-24)12-14-39-32-27-4-2-3-5-28(27)40-34(41-32)44-17-15-43(16-18-44)26-21-45(22-26)25-10-11-29-30(20-25)54-46(53-29)31-13-19-51-42-52-31/h2-11,20,26,31,42H,12-19,21-22H2,1H3,(H,39,40,41)
InChIKeyZODZIJVYPCEESE-UHFFFAOYSA-N
MW801.80 g/mol
LogP3.17
Rot. Bonds11

About [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 175169045) has the molecular formula C35H38F3N9O8S and a molecular weight of 801.80 g/mol. Its IUPAC name is [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
PubChem CID175169045
Molecular FormulaC35H38F3N9O8S
Molecular Weight801.80 g/mol
Exact Mass801.25
IUPAC Name[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)ON(C5CCONO5)O6)C4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C35H38F3N9O8S/c1-56(49,50)47(55-33(48)35(36,37)38)24-8-6-23(7-9-24)12-14-39-32-27-4-2-3-5-28(27)40-34(41-32)44-17-15-43(16-18-44)26-21-45(22-26)25-10-11-29-30(20-25)54-46(53-29)31-13-19-51-42-52-31/h2-11,20,26,31,42H,12-19,21-22H2,1H3,(H,39,40,41)
InChIKeyZODZIJVYPCEESE-UHFFFAOYSA-N
XLogP3.17
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (CID 175169045) is [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)ON(C5CCONO5)O6)C4)CC3)nc3ccccc23)cc1.
What is the InChIKey of [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The InChIKey is ZODZIJVYPCEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N9O8S/c1-56(49,50)47(55-33(48)35(36,37)38)24-8-6-23(7-9-24)12-14-39-32-27-4-2-3-5-28(27)40-34(41-32)44-17-15-43(16-18-44)26-21-45(22-26)25-10-11-29-30(20-25)54-46(53-29)31-13-19-51-42-52-31/h2-11,20,26,31,42H,12-19,21-22H2,1H3,(H,39,40,41).
What are the key properties of [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 801.80 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175169045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).