potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone

C27H26KN6O- — CID 168991569

IUPACpotassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone
SMILESCC#Cc1ccn(-c2nc(-n3cnc4ccc(N/[C-]=C/C=C(C)C)cc43)ccc2C(C)=O)n1.[CH3-].[K+]
InChIInChI=1S/C26H23N6O.CH3.K/c1-5-7-20-13-15-32(30-20)26-22(19(4)33)10-12-25(29-26)31-17-28-23-11-9-21(16-24(23)31)27-14-6-8-18(2)3;;/h6,8-13,15-17,27H,1-4H3;1H3;/q2*-1;+1
InChIKeyWFUGUHIXSNLEIA-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.33
Rot. Bonds6

About potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone

potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 168991569) has the molecular formula C27H26KN6O- and a molecular weight of 489.64 g/mol. Its IUPAC name is potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Namepotassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone
PubChem CID168991569
Molecular FormulaC27H26KN6O-
Molecular Weight489.64 g/mol
Exact Mass489.18
IUPAC Namepotassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone
SMILESCC#Cc1ccn(-c2nc(-n3cnc4ccc(N/[C-]=C/C=C(C)C)cc43)ccc2C(C)=O)n1.[CH3-].[K+]
InChIInChI=1S/C26H23N6O.CH3.K/c1-5-7-20-13-15-32(30-20)26-22(19(4)33)10-12-25(29-26)31-17-28-23-11-9-21(16-24(23)31)27-14-6-8-18(2)3;;/h6,8-13,15-17,27H,1-4H3;1H3;/q2*-1;+1
InChIKeyWFUGUHIXSNLEIA-UHFFFAOYSA-N
XLogP2.33
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

1-[6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]ethanone
CID 170073559
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(2S)-3-(6-methylpyridazin-3-yl)butan-2-yl]benzimidazol-1-yl]-3-pyridinyl]ethanone
CID 170073809
1-[2-(benzimidazol-1-yl)quinolin-8-yl]ethanone
CID 21020290
1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991744
1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991715
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(6-methylpyridazin-3-yl)amino]imidazo[4,5-c]pyridin-1-yl]-3-pyridinyl]ethanone
CID 175985370
acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide
CID 168991266
methyl 6-(5,6-dimethoxybenzimidazol-1-yl)-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 168991421
N-[3-(6-ethylpyrazin-2-yl)benzimidazol-5-yl]prop-2-enamide
CID 58217133
2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 168991627
1-[2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-[6-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 170073747
3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide
CID 160696003

Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone (CID 168991569) is potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone is CC#Cc1ccn(-c2nc(-n3cnc4ccc(N/[C-]=C/C=C(C)C)cc43)ccc2C(C)=O)n1.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone?
The InChIKey is WFUGUHIXSNLEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N6O.CH3.K/c1-5-7-20-13-15-32(30-20)26-22(19(4)33)10-12-25(29-26)31-17-28-23-11-9-21(16-24(23)31)27-14-6-8-18(2)3;;/h6,8-13,15-17,27H,1-4H3;1H3;/q2*-1;+1.
What are the key properties of potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone?
potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 489.64 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;1-[6-[6-(4-methylpenta-1,3-dienylamino)benzimidazol-1-yl]-2-(3-prop-1-ynylpyrazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 168991569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).