sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide

C84H97BrCl2N19NaO27S — CID 158059440

IUPACsodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
SMILESC.CCOC(CBr)OCC.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CO.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2nccn2c1.COC(=O)c1ccc2nccn2c1.Nc1ccc(C(=O)O)cn1.O=S(Cl)Cl.[Na+].[OH-]
InChIInChI=1S/2C13H13N3O4.C12H11N3O4.2C9H8N2O2.2C7H8N2O2.C6H13BrO2.C6H6N2O2.CH4O.CH4.Cl2OS.Na.H2O/c2*1-15(2)12(18)11(17)9-6-14-10-5-4-8(7-16(9)10)13(19)20-3;1-14(2)11(17)10(16)8-5-13-9-4-3-7(12(18)19)6-15(8)9;2*1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-11-7(10)5-2-3-6(8)9-4-5;1-3-8-6(5-7)9-4-2;7-5-2-1-4(3-8-5)6(9)10;1-2;;1-4(2)3;;/h2*4-7H,1-3H3;3-6H,1-2H3,(H,18,19);2*2-6H,1H3;2*2-4H,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8)(H,9,10);2H,1H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyFKLYWFYHKQAPMR-UHFFFAOYSA-M
MW2010.67 g/mol
LogP4.49
Rot. Bonds19

About sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide

sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide (PubChem CID 158059440) has the molecular formula C84H97BrCl2N19NaO27S and a molecular weight of 2010.67 g/mol. Its IUPAC name is sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide.

Molecular Properties

Compound Namesodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
PubChem CID158059440
Molecular FormulaC84H97BrCl2N19NaO27S
Molecular Weight2010.67 g/mol
Exact Mass2007.50
IUPAC Namesodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
SMILESC.CCOC(CBr)OCC.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CO.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2nccn2c1.COC(=O)c1ccc2nccn2c1.Nc1ccc(C(=O)O)cn1.O=S(Cl)Cl.[Na+].[OH-]
InChIInChI=1S/2C13H13N3O4.C12H11N3O4.2C9H8N2O2.2C7H8N2O2.C6H13BrO2.C6H6N2O2.CH4O.CH4.Cl2OS.Na.H2O/c2*1-15(2)12(18)11(17)9-6-14-10-5-4-8(7-16(9)10)13(19)20-3;1-14(2)11(17)10(16)8-5-13-9-4-3-7(12(18)19)6-15(8)9;2*1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-11-7(10)5-2-3-6(8)9-4-5;1-3-8-6(5-7)9-4-2;7-5-2-1-4(3-8-5)6(9)10;1-2;;1-4(2)3;;/h2*4-7H,1-3H3;3-6H,1-2H3,(H,18,19);2*2-6H,1H3;2*2-4H,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8)(H,9,10);2H,1H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyFKLYWFYHKQAPMR-UHFFFAOYSA-M
XLogP4.49
TPSA633.53 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds19
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.67
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide with MolForge

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Related Compounds

CID 157244652
CID 157244652
Sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
CID 157380313
6-aminopyridine-3-carboxylic acid;2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide;methanol;methyl 6-aminopyridine-3-carboxylate;thionyl dichloride
CID 158085604
6-[(E)-3-amino-1-(6-methyl-2-pyridinyl)-3-oxoprop-1-en-2-yl]imidazo[1,2-a]pyridine-3-carboxamide;tert-butyl (E)-2-(3-carbamoylimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-carbamoylimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enamide;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid
CID 158286109
N-hydroxy-6-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carboxamide;6-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
CID 158757578
Tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
CID 158913303
benzene-1,2-diamine;3-chloropentane-2,4-dione;(E)-3-(dimethylamino)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one;ethanol;guanidine;methane;methyl 6-bromopyridine-3-carboxylate;1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine;6-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylate;pyridin-2-amine;hydrochloride
CID 159201281
diethyl imidazo[1,2-a]pyridine-3,8-dicarboxylate;3-ethoxycarbonylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate;ethyl 8-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl imidazo[1,2-a]pyridine-8-carboxylate;ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate;8-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 159308897
magnesium;tert-butyl (3R,4R)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[6-[6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-yl]amino]-4-methylpyrrolidine-1-carboxylate;carbanide;2-[3-(6-chloropyrazin-2-yl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol;methanol;methyl 6-aminopyridine-3-carboxylate;methyl 3-(6-chloropyrazin-2-yl)imidazo[1,2-a]pyridine-6-carboxylate;2-[3-[6-[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-a]pyridin-6-yl]propan-2-ol;chloride
CID 159675171
CID 160050316
CID 160050316
CID 160117074
CID 160117074
2-bromo-1,1-diethoxyethane;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[6-(7-carbamoylimidazo[1,2-a]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;3-[6-(cyclohexylamino)pyrazin-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;2,6-dichloropyrazine;methanol;methyl 2-aminopyridine-4-carboxylate;methyl 3-(6-chloropyrazin-2-yl)imidazo[1,2-a]pyridine-7-carboxylate;methyl imidazo[1,2-a]pyridine-7-carboxylate;methyl 3-[6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-a]pyridine-7-carboxylate;phosphoryl trichloride;hydrochloride
CID 161016961

Frequently Asked Questions

What is the IUPAC name of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?
The IUPAC name of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide (CID 158059440) is sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide.
What is the SMILES notation for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?
The canonical SMILES for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide is C.CCOC(CBr)OCC.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CO.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2nccn2c1.COC(=O)c1ccc2nccn2c1.Nc1ccc(C(=O)O)cn1.O=S(Cl)Cl.[Na+].[OH-].
What is the InChIKey of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?
The InChIKey is FKLYWFYHKQAPMR-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H13N3O4.C12H11N3O4.2C9H8N2O2.2C7H8N2O2.C6H13BrO2.C6H6N2O2.CH4O.CH4.Cl2OS.Na.H2O/c2*1-15(2)12(18)11(17)9-6-14-10-5-4-8(7-16(9)10)13(19)20-3;1-14(2)11(17)10(16)8-5-13-9-4-3-7(12(18)19)6-15(8)9;2*1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-11-7(10)5-2-3-6(8)9-4-5;1-3-8-6(5-7)9-4-2;7-5-2-1-4(3-8-5)6(9)10;1-2;;1-4(2)3;;/h2*4-7H,1-3H3;3-6H,1-2H3,(H,18,19);2*2-6H,1H3;2*2-4H,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8)(H,9,10);2H,1H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?
sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide has a molecular weight of 2010.67 g/mol, XLogP of 4.49, 19 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methane;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide is sourced from PubChem (CID 158059440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).