lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride

C129H166Cl8LiN35O18 — CID 167599825

About lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride

lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride (PubChem CID 167599825) has the molecular formula C129H166Cl8LiN35O18 and a molecular weight of 2785.54 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride
• PubChem CID: 167599825
• Molecular Formula: C129H166Cl8LiN35O18
• Molecular Weight: 2785.54 g/mol
• Exact Mass: 2780.08
• IUPAC Name: lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride
• SMILES: CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)CCC#N)cc4)n3)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)C)CC4)c3)ncc2Cl)cc1.Cl.Cl.N#CCN.O=[N+]([O-])c1cnn(C2CCNCC2)c1.[H][H].[Li+].[OH-]
• InChI: InChI=1S/C27H30ClN7O2.C25H29ClN6O3.C24H27ClN6O3.C13H20N4O3.C13H22N4O.C12H8Cl2N2O2.C8H12N4O2.C5H9ClO.C2H4N2.2ClH.Li.H2O.H2/c1-27(2,3)25(37)34-13-10-21(11-14-34)35-17-20(15-31-35)32-26-30-16-22(28)24(33-26)19-8-6-18(7-9-19)23(36)5-4-12-29;1-25(2,3)23(34)31-11-9-19(10-12-31)32-15-18(13-28-32)29-24-27-14-20(26)21(30-24)16-5-7-17(8-6-16)22(33)35-4;1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33;1-13(2,3)12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20;1-13(2,3)12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;1-5(2,3)4(6)7;3-1-2-4;;;;;/h6-9,15-17,21H,4-5,10-11,13-14H2,1-3H3,(H,30,32,33);5-8,13-15,19H,9-12H2,1-4H3,(H,27,29,30);4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29);8-10H,4-7H2,1-3H3;8-9,11H,4-7,14H2,1-3H3;2-6H,1H3;5-7,9H,1-4H2;1-3H3;1,3H2;2*1H;;1H2;1H/q;;;;;;;;;;;+1;;/p-1
• InChIKey: BGLBTGIQVVZZJJ-UHFFFAOYSA-M
• XLogP: 21.62
• TPSA: 699.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2785.54
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride (CID 167599825) is lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride is CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)CCC#N)cc4)n3)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.CC(C)(C)C(=O)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)C)CC4)c3)ncc2Cl)cc1.Cl.Cl.N#CCN.O=[N+]([O-])c1cnn(C2CCNCC2)c1.[H][H].[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride?

The InChIKey is BGLBTGIQVVZZJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30ClN7O2.C25H29ClN6O3.C24H27ClN6O3.C13H20N4O3.C13H22N4O.C12H8Cl2N2O2.C8H12N4O2.C5H9ClO.C2H4N2.2ClH.Li.H2O.H2/c1-27(2,3)25(37)34-13-10-21(11-14-34)35-17-20(15-31-35)32-26-30-16-22(28)24(33-26)19-8-6-18(7-9-19)23(36)5-4-12-29;1-25(2,3)23(34)31-11-9-19(10-12-31)32-15-18(13-28-32)29-24-27-14-20(26)21(30-24)16-5-7-17(8-6-16)22(33)35-4;1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33;1-13(2,3)12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20;1-13(2,3)12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;1-5(2,3)4(6)7;3-1-2-4;;;;;/h6-9,15-17,21H,4-5,10-11,13-14H2,1-3H3,(H,30,32,33);5-8,13-15,19H,9-12H2,1-4H3,(H,27,29,30);4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29);8-10H,4-7H2,1-3H3;8-9,11H,4-7,14H2,1-3H3;2-6H,1H3;5-7,9H,1-4H2;1-3H3;1,3H2;2*1H;;1H2;1H/q;;;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride?

lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride has a molecular weight of 2785.54 g/mol, XLogP of 21.62, 24 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;1-[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one;4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2,2-dimethyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethylpropanoyl chloride;methyl 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;molecular hydrogen;4-(4-nitropyrazol-1-yl)piperidine;hydroxide;dihydrochloride is sourced from PubChem (CID 167599825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).