(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde

C29H35F2N5O3S — CID 171645533

IUPAC(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde
SMILESCNC(/C=N/C(C)(C)C)=C/N.Cc1c(Oc2ccnc3ccc(S(=O)N4CC(F)C4)cc23)ccc(CC=O)c1F
InChIInChI=1S/C21H18F2N2O3S.C8H17N3/c1-13-19(5-2-14(7-9-26)21(13)23)28-20-6-8-24-18-4-3-16(10-17(18)20)29(27)25-11-15(22)12-25;1-8(2,3)11-6-7(5-9)10-4/h2-6,8-10,15H,7,11-12H2,1H3;5-6,10H,9H2,1-4H3/b;7-5+,11-6+
InChIKeyVZIWRSXLFDQBJQ-WSASZNGDSA-N
MW571.69 g/mol
LogP4.77
Rot. Bonds8

About (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde

(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde (PubChem CID 171645533) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde.

Molecular Properties

Compound Name(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde
PubChem CID171645533
Molecular FormulaC29H35F2N5O3S
Molecular Weight571.69 g/mol
Exact Mass571.24
IUPAC Name(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde
SMILESCNC(/C=N/C(C)(C)C)=C/N.Cc1c(Oc2ccnc3ccc(S(=O)N4CC(F)C4)cc23)ccc(CC=O)c1F
InChIInChI=1S/C21H18F2N2O3S.C8H17N3/c1-13-19(5-2-14(7-9-26)21(13)23)28-20-6-8-24-18-4-3-16(10-17(18)20)29(27)25-11-15(22)12-25;1-8(2,3)11-6-7(5-9)10-4/h2-6,8-10,15H,7,11-12H2,1H3;5-6,10H,9H2,1-4H3/b;7-5+,11-6+
InChIKeyVZIWRSXLFDQBJQ-WSASZNGDSA-N
XLogP4.77
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde?
The IUPAC name of (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde (CID 171645533) is (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde.
What is the SMILES notation for (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde?
The canonical SMILES for (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde is CNC(/C=N/C(C)(C)C)=C/N.Cc1c(Oc2ccnc3ccc(S(=O)N4CC(F)C4)cc23)ccc(CC=O)c1F.
What is the InChIKey of (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde?
The InChIKey is VZIWRSXLFDQBJQ-WSASZNGDSA-N. The full InChI is InChI=1S/C21H18F2N2O3S.C8H17N3/c1-13-19(5-2-14(7-9-26)21(13)23)28-20-6-8-24-18-4-3-16(10-17(18)20)29(27)25-11-15(22)12-25;1-8(2,3)11-6-7(5-9)10-4/h2-6,8-10,15H,7,11-12H2,1H3;5-6,10H,9H2,1-4H3/b;7-5+,11-6+.
What are the key properties of (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde?
(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde has a molecular weight of 571.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde is sourced from PubChem (CID 171645533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).