2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen

C30H38FN5O2 — CID 145199948

IUPAC2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC)c2ccccn2)c2ccc(OCCNC/C=C/C(=O)N(C)C)cc2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C30H34FN5O2.2H2/c1-4-24(27-8-5-6-17-35-27)29(22-12-15-26(32)25(20-22)30(31)33)21-10-13-23(14-11-21)38-19-18-34-16-7-9-28(37)36(2)3;;/h5-15,17,20,33-34H,4,16,18-19,32H2,1-3H3;2*1H/b9-7+,29-24+,33-30-;;
InChIKeyFSGIIIYYAKRQCB-FSQRYQBYSA-N
MW519.67 g/mol
LogP5.43
Rot. Bonds12

About 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen

2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen (PubChem CID 145199948) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen.

Molecular Properties

Compound Name2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen
PubChem CID145199948
Molecular FormulaC30H38FN5O2
Molecular Weight519.67 g/mol
Exact Mass519.30
IUPAC Name2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC)c2ccccn2)c2ccc(OCCNC/C=C/C(=O)N(C)C)cc2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C30H34FN5O2.2H2/c1-4-24(27-8-5-6-17-35-27)29(22-12-15-26(32)25(20-22)30(31)33)21-10-13-23(14-11-21)38-19-18-34-16-7-9-28(37)36(2)3;;/h5-15,17,20,33-34H,4,16,18-19,32H2,1-3H3;2*1H/b9-7+,29-24+,33-30-;;
InChIKeyFSGIIIYYAKRQCB-FSQRYQBYSA-N
XLogP5.43
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 145199552
(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 145199935
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199754
(E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 154956781
2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 145199676
(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 134519361
2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 134555784
(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 154956720
(E)-4-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 154956933
(2-amino-5-methoxyphenyl)-pyridin-2-ylmethanone
CID 105485471
2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 134555742

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen?
The IUPAC name of 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen (CID 145199948) is 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen.
What is the SMILES notation for 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen?
The canonical SMILES for 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen is [H]/N=C(\F)c1cc(/C(=C(\CC)c2ccccn2)c2ccc(OCCNC/C=C/C(=O)N(C)C)cc2)ccc1N.[H][H].[H][H].
What is the InChIKey of 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen?
The InChIKey is FSGIIIYYAKRQCB-FSQRYQBYSA-N. The full InChI is InChI=1S/C30H34FN5O2.2H2/c1-4-24(27-8-5-6-17-35-27)29(22-12-15-26(32)25(20-22)30(31)33)21-10-13-23(14-11-21)38-19-18-34-16-7-9-28(37)36(2)3;;/h5-15,17,20,33-34H,4,16,18-19,32H2,1-3H3;2*1H/b9-7+,29-24+,33-30-;;.
What are the key properties of 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen?
2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen has a molecular weight of 519.67 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen is sourced from PubChem (CID 145199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).