(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide

C36H49FN7O3+ — CID 171094981

IUPAC(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2C)=CC1
InChIInChI=1S/C36H49FN7O3/c1-9-13-31(42-20-22-43(23-21-42)33(45)14-12-17-38-6)35(46-8)34(26(4)10-2)36(39-7)41-30-24-27(5)32(25-29(30)37)47-28-15-18-44(19-16-28)40-11-3/h10-16,18,20,24-25,38H,9,17,19,21-23H2,1-8H3,(H,39,41)/q+1/b14-12+,26-10-,31-13-,35-34-,40-11-
InChIKeyUIRCXFNWFAWTGG-GCANVWCBSA-N
MW646.83 g/mol
LogP5.53
Rot. Bonds13

About (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide

(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide (PubChem CID 171094981) has the molecular formula C36H49FN7O3+ and a molecular weight of 646.83 g/mol. Its IUPAC name is (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
PubChem CID171094981
Molecular FormulaC36H49FN7O3+
Molecular Weight646.83 g/mol
Exact Mass646.39
IUPAC Name(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2C)=CC1
InChIInChI=1S/C36H49FN7O3/c1-9-13-31(42-20-22-43(23-21-42)33(45)14-12-17-38-6)35(46-8)34(26(4)10-2)36(39-7)41-30-24-27(5)32(25-29(30)37)47-28-15-18-44(19-16-28)40-11-3/h10-16,18,20,24-25,38H,9,17,19,21-23H2,1-8H3,(H,39,41)/q+1/b14-12+,26-10-,31-13-,35-34-,40-11-
InChIKeyUIRCXFNWFAWTGG-GCANVWCBSA-N
XLogP5.53
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide with MolForge

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Related Compounds

(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne
CID 171094523
N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095057
(E)-4-(dimethylamino)-1-[4-[(Z,1Z)-1-[(4E)-4-ethylidene-6-[4-[[1-[(Z)-ethylideneamino]-2-methylidene-4-pyridinyl]oxy]-2-fluoro-5-methylanilino]pyrimidin-5-ylidene]-1-methoxypent-2-en-2-yl]piperazin-1-yl]but-2-en-1-one;ethane;propane
CID 171094532
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one
CID 171821761
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one
CID 171094561
N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
CID 171094944
(Z)-N-(5-bromo-4-fluoro-2-methylphenyl)-2-methylpent-2-enamide
CID 103278123
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
N-(2-fluoro-4,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 72688712
(2-fluoro-5-methoxy-4-methylphenyl)thiourea
CID 169358639

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide?
The IUPAC name of (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide (CID 171094981) is (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide.
What is the SMILES notation for (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide?
The canonical SMILES for (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide is C/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2C)=CC1.
What is the InChIKey of (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide?
The InChIKey is UIRCXFNWFAWTGG-GCANVWCBSA-N. The full InChI is InChI=1S/C36H49FN7O3/c1-9-13-31(42-20-22-43(23-21-42)33(45)14-12-17-38-6)35(46-8)34(26(4)10-2)36(39-7)41-30-24-27(5)32(25-29(30)37)47-28-15-18-44(19-16-28)40-11-3/h10-16,18,20,24-25,38H,9,17,19,21-23H2,1-8H3,(H,39,41)/q+1/b14-12+,26-10-,31-13-,35-34-,40-11-.
What are the key properties of (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide?
(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide has a molecular weight of 646.83 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide is sourced from PubChem (CID 171094981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).