N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide

C27H30FN5 — CID 145293584

IUPACN'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide
SMILESC=N/C=N\C(NCc1ccc(-c2ccnc(C)c2)cc1)=C(\F)Cc1ccccc1CCNC
InChIInChI=1S/C27H30FN5/c1-20-16-25(13-15-31-20)23-10-8-21(9-11-23)18-32-27(33-19-30-3)26(28)17-24-7-5-4-6-22(24)12-14-29-2/h4-11,13,15-16,19,29,32H,3,12,14,17-18H2,1-2H3/b27-26+,33-19-
InChIKeyAHYSWZVNFOFRHF-IVSNQFCHSA-N
MW443.57 g/mol
LogP5.02
Rot. Bonds11

About N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide

N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 145293584) has the molecular formula C27H30FN5 and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide
PubChem CID145293584
Molecular FormulaC27H30FN5
Molecular Weight443.57 g/mol
Exact Mass443.25
IUPAC NameN'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide
SMILESC=N/C=N\C(NCc1ccc(-c2ccnc(C)c2)cc1)=C(\F)Cc1ccccc1CCNC
InChIInChI=1S/C27H30FN5/c1-20-16-25(13-15-31-20)23-10-8-21(9-11-23)18-32-27(33-19-30-3)26(28)17-24-7-5-4-6-22(24)12-14-29-2/h4-11,13,15-16,19,29,32H,3,12,14,17-18H2,1-2H3/b27-26+,33-19-
InChIKeyAHYSWZVNFOFRHF-IVSNQFCHSA-N
XLogP5.02
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.02
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'}

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Related Compounds

N'-[(E)-2-fluoro-1-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methylamino]but-1-enyl]-N-methylidenemethanimidamide
CID 145293410
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-pyrimidin-5-ylbenzamide
CID 56598085
1-(2-benzoylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
CID 58267191
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-phenylacetamide
CID 67308361
4-(4-butylphenyl)-2-methylpyridine
CID 154955904
2-methyl-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-6-naphthalen-2-ylpyrimidin-4-amine
CID 129033195
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106754029
1-[2-(2-fluorophenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 51290890
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 67308831
5-fluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]-4-phenylpentan-2-one
CID 58267215
1-(2-ethylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053153

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide (CID 145293584) is N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N\C(NCc1ccc(-c2ccnc(C)c2)cc1)=C(\F)Cc1ccccc1CCNC.
What is the InChIKey of N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide?
The InChIKey is AHYSWZVNFOFRHF-IVSNQFCHSA-N. The full InChI is InChI=1S/C27H30FN5/c1-20-16-25(13-15-31-20)23-10-8-21(9-11-23)18-32-27(33-19-30-3)26(28)17-24-7-5-4-6-22(24)12-14-29-2/h4-11,13,15-16,19,29,32H,3,12,14,17-18H2,1-2H3/b27-26+,33-19-.
What are the key properties of N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide?
N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 443.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-fluoro-3-[2-[2-(methylamino)ethyl]phenyl]-1-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 145293584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).