lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide

C92H97Cl5LiN23O15S — CID 167581896

About lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide

lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide (PubChem CID 167581896) has the molecular formula C92H97Cl5LiN23O15S and a molecular weight of 1981.21 g/mol. Its IUPAC name is lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide
• PubChem CID: 167581896
• Molecular Formula: C92H97Cl5LiN23O15S
• Molecular Weight: 1981.21 g/mol
• Exact Mass: 1977.59
• IUPAC Name: lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide
• SMILES: COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Nc1cnn(C2CCOCC2)c1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.[Li+].[OH-]
• InChI: InChI=1S/C23H23ClN6O2.C20H20ClN5O3.C19H18ClN5O3.C12H8Cl2N2O2.C8H13N3O.C7H8O3S.C3H6N2.Li.H2O/c1-15(11-25)10-21(31)16-2-4-17(5-3-16)22-20(24)13-26-23(29-22)28-18-12-27-30(14-18)19-6-8-32-9-7-19;1-28-19(27)14-4-2-13(3-5-14)18-17(21)11-22-20(25-18)24-15-10-23-26(12-15)16-6-8-29-9-7-16;20-16-10-21-19(24-17(16)12-1-3-13(4-2-12)18(26)27)23-14-9-22-25(11-14)15-5-7-28-8-6-15;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h2-5,12-15,19H,6-10H2,1H3,(H,26,28,29);2-5,10-12,16H,6-9H2,1H3,(H,22,24,25);1-4,9-11,15H,5-8H2,(H,26,27)(H,21,23,24);2-6H,1H3;5-6,8H,1-4,9H2;2-5H,1H3,(H,8,9,10);3H,5H2,1H3;;1H2/q;;;;;;;+1;/p-1/t15-;;;;;;3-;;/m1.....0../s1
• InChIKey: SDSFOBMFGHZVND-RCDCHWSESA-M
• XLogP: 14.46
• TPSA: 538.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.21
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide?

The IUPAC name of lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide (CID 167581896) is lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide.

What is the SMILES notation for lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide?

The canonical SMILES for lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide is COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Nc1cnn(C2CCOCC2)c1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)cc1.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide?

The InChIKey is SDSFOBMFGHZVND-RCDCHWSESA-M. The full InChI is InChI=1S/C23H23ClN6O2.C20H20ClN5O3.C19H18ClN5O3.C12H8Cl2N2O2.C8H13N3O.C7H8O3S.C3H6N2.Li.H2O/c1-15(11-25)10-21(31)16-2-4-17(5-3-16)22-20(24)13-26-23(29-22)28-18-12-27-30(14-18)19-6-8-32-9-7-19;1-28-19(27)14-4-2-13(3-5-14)18-17(21)11-22-20(25-18)24-15-10-23-26(12-15)16-6-8-29-9-7-16;20-16-10-21-19(24-17(16)12-1-3-13(4-2-12)18(26)27)23-14-9-22-25(11-14)15-5-7-28-8-6-15;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h2-5,12-15,19H,6-10H2,1H3,(H,26,28,29);2-5,10-12,16H,6-9H2,1H3,(H,22,24,25);1-4,9-11,15H,5-8H2,(H,26,27)(H,21,23,24);2-6H,1H3;5-6,8H,1-4,9H2;2-5H,1H3,(H,8,9,10);3H,5H2,1H3;;1H2/q;;;;;;;+1;/p-1/t15-;;;;;;3-;;/m1.....0../s1.

What are the key properties of lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide?

lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide has a molecular weight of 1981.21 g/mol, XLogP of 14.46, 21 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide is sourced from PubChem (CID 167581896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).