lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate

C93H108LiN27O14S — CID 167569482

About lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate

lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate (PubChem CID 167569482) has the molecular formula C93H108LiN27O14S and a molecular weight of 1867.07 g/mol. Its IUPAC name is lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate
• PubChem CID: 167569482
• Molecular Formula: C93H108LiN27O14S
• Molecular Weight: 1867.07 g/mol
• Exact Mass: 1865.84
• IUPAC Name: lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate
• SMILES: C.C.CC(=O)N1CC(n2cc(Nc3ncc(C)c(-c4ccc(C(=O)C[C@@H](C)C#N)cc4)n3)cn2)C1.CC(=O)N1CC(n2cc(Nc3ncc(C)c(-c4ccc(C(=O)O)cc4)n3)cn2)C1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CNC4)c3)ncc2C)cc1.C[C@H](O)C#N.Cc1ccc(S(N)(=O)=O)cc1.Cc1cnc(Nc2cnn(C3CNC3)c2)nc1-c1ccc(C(=O)O)cc1.O.[Li+].[OH-]
• InChI: InChI=1S/C24H25N7O2.C20H20N6O3.C19H20N6O2.C18H18N6O2.C7H9NO2S.C3H5NO.2CH4.Li.2H2O/c1-15(9-25)8-22(33)18-4-6-19(7-5-18)23-16(2)10-26-24(29-23)28-20-11-27-31(12-20)21-13-30(14-21)17(3)32;1-12-7-21-20(24-18(12)14-3-5-15(6-4-14)19(28)29)23-16-8-22-26(9-16)17-10-25(11-17)13(2)27;1-12-7-21-19(23-15-8-22-25(11-15)16-9-20-10-16)24-17(12)13-3-5-14(6-4-13)18(26)27-2;1-11-6-20-18(22-14-7-21-24(10-14)15-8-19-9-15)23-16(11)12-2-4-13(5-3-12)17(25)26;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;;;;/h4-7,10-12,15,21H,8,13-14H2,1-3H3,(H,26,28,29);3-9,17H,10-11H2,1-2H3,(H,28,29)(H,21,23,24);3-8,11,16,20H,9-10H2,1-2H3,(H,21,23,24);2-7,10,15,19H,8-9H2,1H3,(H,25,26)(H,20,22,23);2-5H,1H3,(H2,8,9,10);3,5H,1H3;2*1H4;;2*1H2/q;;;;;;;;+1;;/p-1/t15-;;;;;3-;;;;;/m1....0...../s1
• InChIKey: SDUJYTZWXICDHU-UAYBXEAKSA-M
• XLogP: 8.39
• TPSA: 594.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.07
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate?

The IUPAC name of lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate (CID 167569482) is lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate.

What is the SMILES notation for lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate?

The canonical SMILES for lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate is C.C.CC(=O)N1CC(n2cc(Nc3ncc(C)c(-c4ccc(C(=O)C[C@@H](C)C#N)cc4)n3)cn2)C1.CC(=O)N1CC(n2cc(Nc3ncc(C)c(-c4ccc(C(=O)O)cc4)n3)cn2)C1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CNC4)c3)ncc2C)cc1.C[C@H](O)C#N.Cc1ccc(S(N)(=O)=O)cc1.Cc1cnc(Nc2cnn(C3CNC3)c2)nc1-c1ccc(C(=O)O)cc1.O.[Li+].[OH-].

What is the InChIKey of lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate?

The InChIKey is SDUJYTZWXICDHU-UAYBXEAKSA-M. The full InChI is InChI=1S/C24H25N7O2.C20H20N6O3.C19H20N6O2.C18H18N6O2.C7H9NO2S.C3H5NO.2CH4.Li.2H2O/c1-15(9-25)8-22(33)18-4-6-19(7-5-18)23-16(2)10-26-24(29-23)28-20-11-27-31(12-20)21-13-30(14-21)17(3)32;1-12-7-21-20(24-18(12)14-3-5-15(6-4-14)19(28)29)23-16-8-22-26(9-16)17-10-25(11-17)13(2)27;1-12-7-21-19(23-15-8-22-25(11-15)16-9-20-10-16)24-17(12)13-3-5-14(6-4-13)18(26)27-2;1-11-6-20-18(22-14-7-21-24(10-14)15-8-19-9-15)23-16(11)12-2-4-13(5-3-12)17(25)26;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;;;;/h4-7,10-12,15,21H,8,13-14H2,1-3H3,(H,26,28,29);3-9,17H,10-11H2,1-2H3,(H,28,29)(H,21,23,24);3-8,11,16,20H,9-10H2,1-2H3,(H,21,23,24);2-7,10,15,19H,8-9H2,1H3,(H,25,26)(H,20,22,23);2-5H,1H3,(H2,8,9,10);3,5H,1H3;2*1H4;;2*1H2/q;;;;;;;;+1;;/p-1/t15-;;;;;3-;;;;;/m1....0...../s1.

What are the key properties of lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate?

lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate has a molecular weight of 1867.07 g/mol, XLogP of 8.39, 23 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate is sourced from PubChem (CID 167569482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).