lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate

C80H89LiN22O13S — CID 167654622

About lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate

lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate (PubChem CID 167654622) has the molecular formula C80H89LiN22O13S and a molecular weight of 1605.74 g/mol. Its IUPAC name is lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate
• PubChem CID: 167654622
• Molecular Formula: C80H89LiN22O13S
• Molecular Weight: 1605.74 g/mol
• Exact Mass: 1604.69
• IUPAC Name: lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate
• SMILES: COC(=O)c1ccc(-c2nc(Nc3cnn(C4CN(C(=O)C5CC5)C4)c3)ncc2C)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CN(C(=O)C4CC4)C3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CN(C(=O)C4CC4)C3)c2)nc1-c1ccc(C(=O)O)cc1.O.[Li+].[OH-]
• InChI: InChI=1S/C25H26N8O2.C23H24N6O3.C22H22N6O3.C7H8O3S.C3H6N2.Li.2H2O/c1-15-10-27-25(31-22(15)17-3-5-18(6-4-17)23(34)29-16(2)9-26)30-20-11-28-33(12-20)21-13-32(14-21)24(35)19-7-8-19;1-14-9-24-23(27-20(14)15-3-7-17(8-4-15)22(31)32-2)26-18-10-25-29(11-18)19-12-28(13-19)21(30)16-5-6-16;1-13-8-23-22(26-19(13)14-2-6-16(7-3-14)21(30)31)25-17-9-24-28(10-17)18-11-27(12-18)20(29)15-4-5-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;;/h3-6,10-12,16,19,21H,7-8,13-14H2,1-2H3,(H,29,34)(H,27,30,31);3-4,7-11,16,19H,5-6,12-13H2,1-2H3,(H,24,26,27);2-3,6-10,15,18H,4-5,11-12H2,1H3,(H,30,31)(H,23,25,26);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;;2*1H2/q;;;;;+1;;/p-1/t16-;;;;3-;;;/m0...0.../s1
• InChIKey: KVYGMTJWKPZWCB-NBBVFJTESA-M
• XLogP: 5.78
• TPSA: 509.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate?

The IUPAC name of lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate (CID 167654622) is lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate.

What is the SMILES notation for lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate?

The canonical SMILES for lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CN(C(=O)C5CC5)C4)c3)ncc2C)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CN(C(=O)C4CC4)C3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CN(C(=O)C4CC4)C3)c2)nc1-c1ccc(C(=O)O)cc1.O.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate?

The InChIKey is KVYGMTJWKPZWCB-NBBVFJTESA-M. The full InChI is InChI=1S/C25H26N8O2.C23H24N6O3.C22H22N6O3.C7H8O3S.C3H6N2.Li.2H2O/c1-15-10-27-25(31-22(15)17-3-5-18(6-4-17)23(34)29-16(2)9-26)30-20-11-28-33(12-20)21-13-32(14-21)24(35)19-7-8-19;1-14-9-24-23(27-20(14)15-3-7-17(8-4-15)22(31)32-2)26-18-10-25-29(11-18)19-12-28(13-19)21(30)16-5-6-16;1-13-8-23-22(26-19(13)14-2-6-16(7-3-14)21(30)31)25-17-9-24-28(10-17)18-11-27(12-18)20(29)15-4-5-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;;/h3-6,10-12,16,19,21H,7-8,13-14H2,1-2H3,(H,29,34)(H,27,30,31);3-4,7-11,16,19H,5-6,12-13H2,1-2H3,(H,24,26,27);2-3,6-10,15,18H,4-5,11-12H2,1H3,(H,30,31)(H,23,25,26);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;;2*1H2/q;;;;;+1;;/p-1/t16-;;;;3-;;;/m0...0.../s1.

What are the key properties of lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate?

lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate has a molecular weight of 1605.74 g/mol, XLogP of 5.78, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-aminopropanenitrile;N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-methylbenzenesulfonic acid;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;hydroxide;hydrate is sourced from PubChem (CID 167654622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).