N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide

C19H25FN5P — CID 138528451

IUPACN'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide
SMILESC/C(N)=N\C=C\C1=CC=CC(C(C)Nc2cnc(C(C)(F)P)cn2)C=C1
InChIInChI=1S/C19H25FN5P/c1-13(25-18-12-23-17(11-24-18)19(3,20)26)16-6-4-5-15(7-8-16)9-10-22-14(2)21/h4-13,16H,26H2,1-3H3,(H2,21,22)(H,24,25)/b10-9+
InChIKeyJENKPUOMPWSJFZ-MDZDMXLPSA-N
MW373.42 g/mol
LogP3.85
Rot. Bonds6

About N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide

N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide (PubChem CID 138528451) has the molecular formula C19H25FN5P and a molecular weight of 373.42 g/mol. Its IUPAC name is N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide
PubChem CID138528451
Molecular FormulaC19H25FN5P
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC NameN'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide
SMILESC/C(N)=N\C=C\C1=CC=CC(C(C)Nc2cnc(C(C)(F)P)cn2)C=C1
InChIInChI=1S/C19H25FN5P/c1-13(25-18-12-23-17(11-24-18)19(3,20)26)16-6-4-5-15(7-8-16)9-10-22-14(2)21/h4-13,16H,26H2,1-3H3,(H2,21,22)(H,24,25)/b10-9+
InChIKeyJENKPUOMPWSJFZ-MDZDMXLPSA-N
XLogP3.85
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide?
The IUPAC name of N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide (CID 138528451) is N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide.
What is the SMILES notation for N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide?
The canonical SMILES for N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide is C/C(N)=N\C=C\C1=CC=CC(C(C)Nc2cnc(C(C)(F)P)cn2)C=C1.
What is the InChIKey of N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide?
The InChIKey is JENKPUOMPWSJFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H25FN5P/c1-13(25-18-12-23-17(11-24-18)19(3,20)26)16-6-4-5-15(7-8-16)9-10-22-14(2)21/h4-13,16H,26H2,1-3H3,(H2,21,22)(H,24,25)/b10-9+.
What are the key properties of N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide?
N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide has a molecular weight of 373.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-[5-[1-[[5-(1-fluoro-1-phosphanylethyl)pyrazin-2-yl]amino]ethyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]ethanimidamide is sourced from PubChem (CID 138528451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).