lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride

C105H135ClLiN27O17 — CID 167682616

About lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride

lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride (PubChem CID 167682616) has the molecular formula C105H135ClLiN27O17 and a molecular weight of 2089.80 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride
• PubChem CID: 167682616
• Molecular Formula: C105H135ClLiN27O17
• Molecular Weight: 2089.80 g/mol
• Exact Mass: 2088.04
• IUPAC Name: lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride
• SMILES: C.C.CC(C)(O)C(=O)O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.[Li+].[OH-]
• InChI: InChI=1S/C27H31N7O3.C25H30N6O4.C24H28N6O4.C21H24N6O2.C4H8O3.C2H4N2.2CH4.ClH.Li.H2O/c1-18-15-29-26(32-24(18)20-8-6-19(7-9-20)23(35)5-4-12-28)31-21-16-30-34(17-21)22-10-13-33(14-11-22)25(36)27(2,3)37;1-16-13-26-24(29-21(16)17-5-7-18(8-6-17)22(32)35-4)28-19-14-27-31(15-19)20-9-11-30(12-10-20)23(33)25(2,3)34;1-15-12-25-23(28-20(15)16-4-6-17(7-5-16)21(31)32)27-18-13-26-30(14-18)19-8-10-29(11-9-19)22(33)24(2,3)34;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;1-4(2,7)3(5)6;3-1-2-4;;;;;/h6-9,15-17,22,37H,4-5,10-11,13-14H2,1-3H3,(H,29,31,32);5-8,13-15,20,34H,9-12H2,1-4H3,(H,26,28,29);4-7,12-14,19,34H,8-11H2,1-3H3,(H,31,32)(H,25,27,28);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);7H,1-2H3,(H,5,6);1,3H2;2*1H4;1H;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: IDEUREAHNSCYCT-UHFFFAOYSA-M
• XLogP: 10.89
• TPSA: 624.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.80
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride (CID 167682616) is lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride is C.C.CC(C)(O)C(=O)O.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The InChIKey is IDEUREAHNSCYCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N7O3.C25H30N6O4.C24H28N6O4.C21H24N6O2.C4H8O3.C2H4N2.2CH4.ClH.Li.H2O/c1-18-15-29-26(32-24(18)20-8-6-19(7-9-20)23(35)5-4-12-28)31-21-16-30-34(17-21)22-10-13-33(14-11-22)25(36)27(2,3)37;1-16-13-26-24(29-21(16)17-5-7-18(8-6-17)22(32)35-4)28-19-14-27-31(15-19)20-9-11-30(12-10-20)23(33)25(2,3)34;1-15-12-25-23(28-20(15)16-4-6-17(7-5-16)21(31)32)27-18-13-26-30(14-18)19-8-10-29(11-9-19)22(33)24(2,3)34;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;1-4(2,7)3(5)6;3-1-2-4;;;;;/h6-9,15-17,22,37H,4-5,10-11,13-14H2,1-3H3,(H,29,31,32);5-8,13-15,20,34H,9-12H2,1-4H3,(H,26,28,29);4-7,12-14,19,34H,8-11H2,1-3H3,(H,31,32)(H,25,27,28);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);7H,1-2H3,(H,5,6);1,3H2;2*1H4;1H;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride has a molecular weight of 2089.80 g/mol, XLogP of 10.89, 26 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;2-hydroxy-2-methylpropanoic acid;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methyl 4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;hydrochloride is sourced from PubChem (CID 167682616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).