sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide

C79H91ClN23NaO16S — CID 167632837

About sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide

sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide (PubChem CID 167632837) has the molecular formula C79H91ClN23NaO16S and a molecular weight of 1709.25 g/mol. Its IUPAC name is sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide.

Molecular Properties

• Compound Name: sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide
• PubChem CID: 167632837
• Molecular Formula: C79H91ClN23NaO16S
• Molecular Weight: 1709.25 g/mol
• Exact Mass: 1707.63
• IUPAC Name: sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide
• SMILES: CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.CC[C@H](N)C#N.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.Nc1cnn(CCO)c1.O=S(=O)(O)O.[Na+].[OH-]
• InChI: InChI=1S/C22H24N6O2.C18H19N5O3.C17H17N5O3.C13H11ClN2O2.C5H9N3O.C4H8N2.Na.H2O4S.H2O/c1-3-16(11-23)10-20(30)17-4-6-18(7-5-17)21-15(2)12-24-22(27-21)26-19-13-25-28(14-19)8-9-29;1-12-9-19-18(21-15-10-20-23(11-15)7-8-24)22-16(12)13-3-5-14(6-4-13)17(25)26-2;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;6-5-3-7-8(4-5)1-2-9;1-2-4(6)3-5;;1-5(2,3)4;/h4-7,12-14,16,29H,3,8-10H2,1-2H3,(H,24,26,27);3-6,9-11,24H,7-8H2,1-2H3,(H,19,21,22);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);3-7H,1-2H3;3-4,9H,1-2,6H2;4H,2,6H2,1H3;;(H2,1,2,3,4);1H2/q;;;;;;+1;;/p-1/t16-;;;;;4-;;;/m1....0.../s1
• InChIKey: ZVEZJCGAJMQRKQ-HGSCTBMXSA-M
• XLogP: 6.53
• TPSA: 602.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.25
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	12
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 sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide?

The IUPAC name of sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide (CID 167632837) is sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide.

What is the SMILES notation for sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide?

The canonical SMILES for sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide is CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.CC[C@H](N)C#N.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.Nc1cnn(CCO)c1.O=S(=O)(O)O.[Na+].[OH-].

What is the InChIKey of sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide?

The InChIKey is ZVEZJCGAJMQRKQ-HGSCTBMXSA-M. The full InChI is InChI=1S/C22H24N6O2.C18H19N5O3.C17H17N5O3.C13H11ClN2O2.C5H9N3O.C4H8N2.Na.H2O4S.H2O/c1-3-16(11-23)10-20(30)17-4-6-18(7-5-17)21-15(2)12-24-22(27-21)26-19-13-25-28(14-19)8-9-29;1-12-9-19-18(21-15-10-20-23(11-15)7-8-24)22-16(12)13-3-5-14(6-4-13)17(25)26-2;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;6-5-3-7-8(4-5)1-2-9;1-2-4(6)3-5;;1-5(2,3)4;/h4-7,12-14,16,29H,3,8-10H2,1-2H3,(H,24,26,27);3-6,9-11,24H,7-8H2,1-2H3,(H,19,21,22);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);3-7H,1-2H3;3-4,9H,1-2,6H2;4H,2,6H2,1H3;;(H2,1,2,3,4);1H2/q;;;;;;+1;;/p-1/t16-;;;;;4-;;;/m1....0.../s1.

What are the key properties of sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide?

sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide has a molecular weight of 1709.25 g/mol, XLogP of 6.53, 26 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;sulfuric acid;hydroxide is sourced from PubChem (CID 167632837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).