lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride

C108H149Cl3LiN23O25S2 — CID 167573117

About lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride

lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride (PubChem CID 167573117) has the molecular formula C108H149Cl3LiN23O25S2 and a molecular weight of 2346.95 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride
• PubChem CID: 167573117
• Molecular Formula: C108H149Cl3LiN23O25S2
• Molecular Weight: 2346.95 g/mol
• Exact Mass: 2343.98
• IUPAC Name: lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride
• SMILES: CCCCOC(=O)c1ccc(-c2nc(Nc3cnn(C4C[C@@H](C)O[C@@H](C)C4)c3)ncc2C)cc1.CS(=O)(=O)Cl.C[C@@H]1CC(O)C[C@H](C)O1.C[C@@H]1CC(OS(C)(=O)=O)C[C@H](C)O1.C[C@@H]1CC(n2cc(N)cn2)C[C@H](C)O1.C[C@@H]1CC(n2cc([N+](=O)[O-])cn2)C[C@H](C)O1.Cc1cc(=O)cc(C)o1.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.[Li+].[OH-]
• InChI: InChI=1S/C26H33N5O3.C22H25N5O3.C12H9ClN2O2.C10H15N3O3.C10H17N3O.C8H16O4S.C7H14O2.C7H8O2.C3H3N3O2.C2H4N2.CH3ClO2S.ClH.Li.H2O/c1-5-6-11-33-25(32)21-9-7-20(8-10-21)24-17(2)14-27-26(30-24)29-22-15-28-31(16-22)23-12-18(3)34-19(4)13-23;1-13-10-23-22(26-20(13)16-4-6-17(7-5-16)21(28)29)25-18-11-24-27(12-18)19-8-14(2)30-15(3)9-19;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-7-3-9(4-8(2)16-7)12-6-10(5-11-12)13(14)15;1-7-3-10(4-8(2)14-7)13-6-9(11)5-12-13;1-6-4-8(5-7(2)11-6)12-13(3,9)10;2*1-5-3-7(8)4-6(2)9-5;7-6(8)3-1-4-5-2-3;3-1-2-4;1-5(2,3)4;;;/h7-10,14-16,18-19,23H,5-6,11-13H2,1-4H3,(H,27,29,30);4-7,10-12,14-15,19H,8-9H2,1-3H3,(H,28,29)(H,23,25,26);2-6H,1H3,(H,16,17);5-9H,3-4H2,1-2H3;5-8,10H,3-4,11H2,1-2H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;3-4H,1-2H3;1-2H,(H,4,5);1,3H2;1H3;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t18-,19+,23?;14-,15+,19?;;7-,8+,9?;7-,8+,10?;6-,7+,8?;5-,6+,7?
• InChIKey: ADFGMRWHDBERDN-PVGMZZJBSA-M
• XLogP: 16.34
• TPSA: 677.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.95
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride (CID 167573117) is lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride is CCCCOC(=O)c1ccc(-c2nc(Nc3cnn(C4C[C@@H](C)O[C@@H](C)C4)c3)ncc2C)cc1.CS(=O)(=O)Cl.C[C@@H]1CC(O)C[C@H](C)O1.C[C@@H]1CC(OS(C)(=O)=O)C[C@H](C)O1.C[C@@H]1CC(n2cc(N)cn2)C[C@H](C)O1.C[C@@H]1CC(n2cc([N+](=O)[O-])cn2)C[C@H](C)O1.Cc1cc(=O)cc(C)o1.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=[N+]([O-])c1cn[nH]c1.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride?

The InChIKey is ADFGMRWHDBERDN-PVGMZZJBSA-M. The full InChI is InChI=1S/C26H33N5O3.C22H25N5O3.C12H9ClN2O2.C10H15N3O3.C10H17N3O.C8H16O4S.C7H14O2.C7H8O2.C3H3N3O2.C2H4N2.CH3ClO2S.ClH.Li.H2O/c1-5-6-11-33-25(32)21-9-7-20(8-10-21)24-17(2)14-27-26(30-24)29-22-15-28-31(16-22)23-12-18(3)34-19(4)13-23;1-13-10-23-22(26-20(13)16-4-6-17(7-5-16)21(28)29)25-18-11-24-27(12-18)19-8-14(2)30-15(3)9-19;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-7-3-9(4-8(2)16-7)12-6-10(5-11-12)13(14)15;1-7-3-10(4-8(2)14-7)13-6-9(11)5-12-13;1-6-4-8(5-7(2)11-6)12-13(3,9)10;2*1-5-3-7(8)4-6(2)9-5;7-6(8)3-1-4-5-2-3;3-1-2-4;1-5(2,3)4;;;/h7-10,14-16,18-19,23H,5-6,11-13H2,1-4H3,(H,27,29,30);4-7,10-12,14-15,19H,8-9H2,1-3H3,(H,28,29)(H,23,25,26);2-6H,1H3,(H,16,17);5-9H,3-4H2,1-2H3;5-8,10H,3-4,11H2,1-2H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;3-4H,1-2H3;1-2H,(H,4,5);1,3H2;1H3;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t18-,19+,23?;14-,15+,19?;;7-,8+,9?;7-,8+,10?;6-,7+,8?;5-,6+,7?;;;;;;;.

What are the key properties of lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride?

lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride has a molecular weight of 2346.95 g/mol, XLogP of 16.34, 21 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;butyl 4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;(2S,6R)-2,6-dimethyloxan-4-ol;[(2S,6R)-2,6-dimethyloxan-4-yl] methanesulfonate;1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-nitropyrazole;1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-amine;4-[2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,6-dimethylpyran-4-one;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydroxide;hydrochloride is sourced from PubChem (CID 167573117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).