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

C106H115Cl2F12LiN28O13 — CID 167672201

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

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride (PubChem CID 167672201) has the molecular formula C106H115Cl2F12LiN28O13 and a molecular weight of 2295.09 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride
• PubChem CID: 167672201
• Molecular Formula: C106H115Cl2F12LiN28O13
• Molecular Weight: 2295.09 g/mol
• Exact Mass: 2292.85
• IUPAC Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride
• SMILES: COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.O=C(O)C1(C(F)(F)F)CC1.[Li+].[OH-]
• InChI: InChI=1S/C27H27F3N8O2.C26H27F3N6O3.C25H25F3N6O3.C21H24N6O2.C5H5F3O2.C2H4N2.2ClH.Li.H2O/c1-17-14-33-25(36-22(17)18-2-4-19(5-3-18)23(39)32-11-10-31)35-20-15-34-38(16-20)21-6-12-37(13-7-21)24(40)26(8-9-26)27(28,29)30;1-16-13-30-24(33-21(16)17-3-5-18(6-4-17)22(36)38-2)32-19-14-31-35(15-19)20-7-11-34(12-8-20)23(37)25(9-10-25)26(27,28)29;1-15-12-29-23(32-20(15)16-2-4-17(5-3-16)21(35)36)31-18-13-30-34(14-18)19-6-10-33(11-7-19)22(37)24(8-9-24)25(26,27)28;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;6-5(7,8)4(1-2-4)3(9)10;3-1-2-4;;;;/h2-5,14-16,21H,6-9,11-13H2,1H3,(H,32,39)(H,33,35,36);3-6,13-15,20H,7-12H2,1-2H3,(H,30,32,33);2-5,12-14,19H,6-11H2,1H3,(H,35,36)(H,29,31,32);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);1-2H2,(H,9,10);1,3H2;2*1H;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: PFIAUXRPLTXDHA-UHFFFAOYSA-M
• XLogP: 15.09
• TPSA: 555.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.09
LogP ≤ 5	15.09
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-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride (CID 167672201) is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride.

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

The canonical SMILES for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.Cl.N#CCN.O=C(O)C1(C(F)(F)F)CC1.[Li+].[OH-].

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

The InChIKey is PFIAUXRPLTXDHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F3N8O2.C26H27F3N6O3.C25H25F3N6O3.C21H24N6O2.C5H5F3O2.C2H4N2.2ClH.Li.H2O/c1-17-14-33-25(36-22(17)18-2-4-19(5-3-18)23(39)32-11-10-31)35-20-15-34-38(16-20)21-6-12-37(13-7-21)24(40)26(8-9-26)27(28,29)30;1-16-13-30-24(33-21(16)17-3-5-18(6-4-17)22(36)38-2)32-19-14-31-35(15-19)20-7-11-34(12-8-20)23(37)25(9-10-25)26(27,28)29;1-15-12-29-23(32-20(15)16-2-4-17(5-3-16)21(35)36)31-18-13-30-34(14-18)19-6-10-33(11-7-19)22(37)24(8-9-24)25(26,27)28;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;6-5(7,8)4(1-2-4)3(9)10;3-1-2-4;;;;/h2-5,14-16,21H,6-9,11-13H2,1H3,(H,32,39)(H,33,35,36);3-6,13-15,20H,7-12H2,1-2H3,(H,30,32,33);2-5,12-14,19H,6-11H2,1H3,(H,35,36)(H,29,31,32);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);1-2H2,(H,9,10);1,3H2;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-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride?

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride has a molecular weight of 2295.09 g/mol, XLogP of 15.09, 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-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydroxide;dihydrochloride is sourced from PubChem (CID 167672201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).