sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate

C40H44F6N14NaOP — CID 159015460

IUPACsodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate
SMILESCC[O-].CN(C)/C=C/C=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=C(\N)c1cccc(-c2cnn(-c3cccnc3)c2)n1.[Na+].c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1
InChIInChI=1S/C17H12N6.C14H12N6.C7H15N2.C2H5O.F6P.Na/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;15-14(16)13-5-1-4-12(19-13)10-7-18-20(9-10)11-3-2-6-17-8-11;1-8(2)6-5-7-9(3)4;1-2-3;1-7(2,3,4,5)6;/h1-12H;1-9H,(H3,15,16);5-7H,1-4H3;2H2,1H3;;/q;;+1;2*-1;+1
InChIKeyIMSDBWLNAHZQTG-UHFFFAOYSA-N
MW904.84 g/mol
LogP4.56
Rot. Bonds8

About sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate

sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate (PubChem CID 159015460) has the molecular formula C40H44F6N14NaOP and a molecular weight of 904.84 g/mol. Its IUPAC name is sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate.

Molecular Properties

Compound Namesodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate
PubChem CID159015460
Molecular FormulaC40H44F6N14NaOP
Molecular Weight904.84 g/mol
Exact Mass904.34
IUPAC Namesodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate
SMILESCC[O-].CN(C)/C=C/C=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=C(\N)c1cccc(-c2cnn(-c3cccnc3)c2)n1.[Na+].c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1
InChIInChI=1S/C17H12N6.C14H12N6.C7H15N2.C2H5O.F6P.Na/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;15-14(16)13-5-1-4-12(19-13)10-7-18-20(9-10)11-3-2-6-17-8-11;1-8(2)6-5-7-9(3)4;1-2-3;1-7(2,3,4,5)6;/h1-12H;1-9H,(H3,15,16);5-7H,1-4H3;2H2,1H3;;/q;;+1;2*-1;+1
InChIKeyIMSDBWLNAHZQTG-UHFFFAOYSA-N
XLogP4.56
TPSA192.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.84
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate with MolForge

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Related Compounds

7-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 132209432
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US10954216, Example 55
CID 142395649
US10954216, Example 84
CID 146222581
US11168090, Example 37
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WO2024186584, Example 37
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Frequently Asked Questions

What is the IUPAC name of sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate?
The IUPAC name of sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate (CID 159015460) is sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate.
What is the SMILES notation for sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate?
The canonical SMILES for sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate is CC[O-].CN(C)/C=C/C=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=C(\N)c1cccc(-c2cnn(-c3cccnc3)c2)n1.[Na+].c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1.
What is the InChIKey of sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate?
The InChIKey is IMSDBWLNAHZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6.C14H12N6.C7H15N2.C2H5O.F6P.Na/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;15-14(16)13-5-1-4-12(19-13)10-7-18-20(9-10)11-3-2-6-17-8-11;1-8(2)6-5-7-9(3)4;1-2-3;1-7(2,3,4,5)6;/h1-12H;1-9H,(H3,15,16);5-7H,1-4H3;2H2,1H3;;/q;;+1;2*-1;+1.
What are the key properties of sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate?
sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate has a molecular weight of 904.84 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;ethanolate;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboximidamide;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;hexafluorophosphate is sourced from PubChem (CID 159015460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).