potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane

C113H139KN28O23SSi — CID 167548450

About potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane

potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane (PubChem CID 167548450) has the molecular formula C113H139KN28O23SSi and a molecular weight of 2356.78 g/mol. Its IUPAC name is potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane.

Molecular Properties

• Compound Name: potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane
• PubChem CID: 167548450
• Molecular Formula: C113H139KN28O23SSi
• Molecular Weight: 2356.78 g/mol
• Exact Mass: 2354.97
• IUPAC Name: potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane
• SMILES: C1CCOC1.CC(=O)OCC(=O)O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)COC(C)=O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.C[C@H](N)C#N.C[Si-](C)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccc(C(=O)O)cc1.[K+]
• InChI: InChI=1S/C25H28N8O3.C25H28N6O5.C22H24N6O4.C21H24N6O2.C7H8O3S.C4H6O4.C4H8O.C3H6N2.C2H7OSi.K/c1-16-12-27-25(31-23(16)18-3-5-19(6-4-18)24(36)29-17(2)11-26)30-20-13-28-33(14-20)21-7-9-32(10-8-21)22(35)15-34;1-16-12-26-25(29-23(16)18-4-6-19(7-5-18)24(34)35-3)28-20-13-27-31(14-20)21-8-10-30(11-9-21)22(33)15-36-17(2)32;1-14-10-23-22(26-20(14)15-2-4-16(5-3-15)21(31)32)25-17-11-24-28(12-17)18-6-8-27(9-7-18)19(30)13-29;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)8-2-4(6)7;1-2-4-5-3-1;1-3(5)2-4;1-4(2)3;/h3-6,12-14,17,21,34H,7-10,15H2,1-2H3,(H,29,36)(H,27,30,31);4-7,12-14,21H,8-11,15H2,1-3H3,(H,26,28,29);2-5,10-12,18,29H,6-9,13H2,1H3,(H,31,32)(H,23,25,26);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2-5H,1H3,(H,8,9,10);2H2,1H3,(H,6,7);1-4H2;3H,5H2,1H3;3H,1-2H3;/q;;;;;;;;-1;+1/t17-;;;;;;;3-;;/m0......0../s1
• InChIKey: LDOVWCDCXNGQBF-DGCSZBCFSA-N
• XLogP: 9.21
• TPSA: 702.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.78
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane?

The IUPAC name of potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane (CID 167548450) is potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane.

What is the SMILES notation for potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane?

The canonical SMILES for potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane is C1CCOC1.CC(=O)OCC(=O)O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)COC(C)=O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.C[C@H](N)C#N.C[Si-](C)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccc(C(=O)O)cc1.[K+].

What is the InChIKey of potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane?

The InChIKey is LDOVWCDCXNGQBF-DGCSZBCFSA-N. The full InChI is InChI=1S/C25H28N8O3.C25H28N6O5.C22H24N6O4.C21H24N6O2.C7H8O3S.C4H6O4.C4H8O.C3H6N2.C2H7OSi.K/c1-16-12-27-25(31-23(16)18-3-5-19(6-4-18)24(36)29-17(2)11-26)30-20-13-28-33(14-20)21-7-9-32(10-8-21)22(35)15-34;1-16-12-26-25(29-23(16)18-4-6-19(7-5-18)24(34)35-3)28-20-13-27-31(14-20)21-8-10-30(11-9-21)22(33)15-36-17(2)32;1-14-10-23-22(26-20(14)15-2-4-16(5-3-15)21(31)32)25-17-11-24-28(12-17)18-6-8-27(9-7-18)19(30)13-29;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)8-2-4(6)7;1-2-4-5-3-1;1-3(5)2-4;1-4(2)3;/h3-6,12-14,17,21,34H,7-10,15H2,1-2H3,(H,29,36)(H,27,30,31);4-7,12-14,21H,8-11,15H2,1-3H3,(H,26,28,29);2-5,10-12,18,29H,6-9,13H2,1H3,(H,31,32)(H,23,25,26);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2-5H,1H3,(H,8,9,10);2H2,1H3,(H,6,7);1-4H2;3H,5H2,1H3;3H,1-2H3;/q;;;;;;;;-1;+1/t17-;;;;;;;3-;;/m0......0../s1.

What are the key properties of potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane?

potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane has a molecular weight of 2356.78 g/mol, XLogP of 9.21, 28 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-acetyloxyacetic acid;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;hydroxy(dimethyl)silanide;methyl 4-[2-[[1-[1-(2-acetyloxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonic acid;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;oxolane is sourced from PubChem (CID 167548450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).