potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium

C106H126ClK7N22O9 — CID 158054562

IUPACpotassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium
SMILESC.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2cnn(C)c2)ncc1C.COC(=O)Cc1ccccc1C#Cc1nc(Cl)ncc1C.COC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C)c2)ncc1C.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(=O)O.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(N)=O.Cn1cc(N)cn1.[H-].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C21H24N4O2.C21H20N4O2.C20H23N5O.C20H22N4O2.C16H13ClN2O2.C4H7N3.4CH4.7K.H/c2*1-15-12-22-20(10-16-13-23-25(2)14-16)24-19(15)9-8-17-6-4-5-7-18(17)11-21(26)27-3;1-14-11-22-20(9-15-12-23-25(2)13-15)24-18(14)8-7-16-5-3-4-6-17(16)10-19(21)26;1-14-11-21-19(9-15-12-22-24(2)13-15)23-18(14)8-7-16-5-3-4-6-17(16)10-20(25)26;1-11-10-18-16(17)19-14(11)8-7-12-5-3-4-6-13(12)9-15(20)21-2;1-7-3-4(5)2-6-7;;;;;;;;;;;;/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,10-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3,(H2,21,26);3-6,11-13H,7-10H2,1-2H3,(H,25,26);3-6,10H,9H2,1-2H3;2-3H,5H2,1H3;4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyXLVGBEFDOFRDAZ-UHFFFAOYSA-N
MW2161.46 g/mol
LogP9.21
Rot. Bonds27

About potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium

potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium (PubChem CID 158054562) has the molecular formula C106H126ClK7N22O9 and a molecular weight of 2161.46 g/mol. Its IUPAC name is potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium.

Molecular Properties

Compound Namepotassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium
PubChem CID158054562
Molecular FormulaC106H126ClK7N22O9
Molecular Weight2161.46 g/mol
Exact Mass2158.72
IUPAC Namepotassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium
SMILESC.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2cnn(C)c2)ncc1C.COC(=O)Cc1ccccc1C#Cc1nc(Cl)ncc1C.COC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C)c2)ncc1C.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(=O)O.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(N)=O.Cn1cc(N)cn1.[H-].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C21H24N4O2.C21H20N4O2.C20H23N5O.C20H22N4O2.C16H13ClN2O2.C4H7N3.4CH4.7K.H/c2*1-15-12-22-20(10-16-13-23-25(2)14-16)24-19(15)9-8-17-6-4-5-7-18(17)11-21(26)27-3;1-14-11-22-20(9-15-12-23-25(2)13-15)24-18(14)8-7-16-5-3-4-6-17(16)10-19(21)26;1-14-11-21-19(9-15-12-22-24(2)13-15)23-18(14)8-7-16-5-3-4-6-17(16)10-20(25)26;1-11-10-18-16(17)19-14(11)8-7-12-5-3-4-6-13(12)9-15(20)21-2;1-7-3-4(5)2-6-7;;;;;;;;;;;;/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,10-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3,(H2,21,26);3-6,11-13H,7-10H2,1-2H3,(H,25,26);3-6,10H,9H2,1-2H3;2-3H,5H2,1H3;4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyXLVGBEFDOFRDAZ-UHFFFAOYSA-N
XLogP9.21
TPSA403.31 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002161.46
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium?
The IUPAC name of potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium (CID 158054562) is potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium.
What is the SMILES notation for potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium?
The canonical SMILES for potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium is C.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2cnn(C)c2)ncc1C.COC(=O)Cc1ccccc1C#Cc1nc(Cl)ncc1C.COC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C)c2)ncc1C.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(=O)O.Cc1cnc(Cc2cnn(C)c2)nc1CCc1ccccc1CC(N)=O.Cn1cc(N)cn1.[H-].[K+].[K][K].[K][K].[K][K].
What is the InChIKey of potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium?
The InChIKey is XLVGBEFDOFRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C21H20N4O2.C20H23N5O.C20H22N4O2.C16H13ClN2O2.C4H7N3.4CH4.7K.H/c2*1-15-12-22-20(10-16-13-23-25(2)14-16)24-19(15)9-8-17-6-4-5-7-18(17)11-21(26)27-3;1-14-11-22-20(9-15-12-23-25(2)13-15)24-18(14)8-7-16-5-3-4-6-17(16)10-19(21)26;1-14-11-21-19(9-15-12-22-24(2)13-15)23-18(14)8-7-16-5-3-4-6-17(16)10-20(25)26;1-11-10-18-16(17)19-14(11)8-7-12-5-3-4-6-13(12)9-15(20)21-2;1-7-3-4(5)2-6-7;;;;;;;;;;;;/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,10-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3,(H2,21,26);3-6,11-13H,7-10H2,1-2H3,(H,25,26);3-6,10H,9H2,1-2H3;2-3H,5H2,1H3;4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium?
potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium has a molecular weight of 2161.46 g/mol, XLogP of 9.21, 27 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;methane;methyl 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetate;methyl 2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethynyl]phenyl]acetate;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]acetic acid;1-methylpyrazol-4-amine;potassiopotassium is sourced from PubChem (CID 158054562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).