lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride

C107H131Cl2LiN28O13 — CID 167598803

About lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride (PubChem CID 167598803) has the molecular formula C107H131Cl2LiN28O13 and a molecular weight of 2095.25 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
• PubChem CID: 167598803
• Molecular Formula: C107H131Cl2LiN28O13
• Molecular Weight: 2095.25 g/mol
• Exact Mass: 2093.00
• IUPAC Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
• SMILES: C.CC1(C(=O)O)CC1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5(C)CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C)CC4)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.[Li+].[OH-]
• InChI: InChI=1S/C27H30N8O2.C26H30N6O3.C25H28N6O3.C21H24N6O2.C5H8O2.C2H4N2.CH4.2ClH.Li.H2O/c1-18-15-30-26(33-23(18)19-3-5-20(6-4-19)24(36)29-12-11-28)32-21-16-31-35(17-21)22-7-13-34(14-8-22)25(37)27(2)9-10-27;1-17-14-27-25(30-22(17)18-4-6-19(7-5-18)23(33)35-3)29-20-15-28-32(16-20)21-8-12-31(13-9-21)24(34)26(2)10-11-26;1-16-13-26-24(29-21(16)17-3-5-18(6-4-17)22(32)33)28-19-14-27-31(15-19)20-7-11-30(12-8-20)23(34)25(2)9-10-25;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;1-5(2-3-5)4(6)7;3-1-2-4;;;;;/h3-6,15-17,22H,7-10,12-14H2,1-2H3,(H,29,36)(H,30,32,33);4-7,14-16,21H,8-13H2,1-3H3,(H,27,29,30);3-6,13-15,20H,7-12H2,1-2H3,(H,32,33)(H,26,28,29);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2-3H2,1H3,(H,6,7);1,3H2;1H4;2*1H;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: JOSCTBHGGFGQHM-UHFFFAOYSA-M
• XLogP: 13.56
• TPSA: 555.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.25
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride (CID 167598803) is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride is C.CC1(C(=O)O)CC1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5(C)CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C)CC4)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?

The InChIKey is JOSCTBHGGFGQHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N8O2.C26H30N6O3.C25H28N6O3.C21H24N6O2.C5H8O2.C2H4N2.CH4.2ClH.Li.H2O/c1-18-15-30-26(33-23(18)19-3-5-20(6-4-19)24(36)29-12-11-28)32-21-16-31-35(17-21)22-7-13-34(14-8-22)25(37)27(2)9-10-27;1-17-14-27-25(30-22(17)18-4-6-19(7-5-18)23(33)35-3)29-20-15-28-32(16-20)21-8-12-31(13-9-21)24(34)26(2)10-11-26;1-16-13-26-24(29-21(16)17-3-5-18(6-4-17)22(32)33)28-19-14-27-31(15-19)20-7-11-30(12-8-20)23(34)25(2)9-10-25;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;1-5(2-3-5)4(6)7;3-1-2-4;;;;;/h3-6,15-17,22H,7-10,12-14H2,1-2H3,(H,29,36)(H,30,32,33);4-7,14-16,21H,8-13H2,1-3H3,(H,27,29,30);3-6,13-15,20H,7-12H2,1-2H3,(H,32,33)(H,26,28,29);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);2-3H2,1H3,(H,6,7);1,3H2;1H4;2*1H;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride?

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride has a molecular weight of 2095.25 g/mol, XLogP of 13.56, 25 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride is sourced from PubChem (CID 167598803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).