lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate

C86H99ClF3LiN24O12 — CID 167636695

About lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate

lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate (PubChem CID 167636695) has the molecular formula C86H99ClF3LiN24O12 and a molecular weight of 1760.28 g/mol. Its IUPAC name is lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
• PubChem CID: 167636695
• Molecular Formula: C86H99ClF3LiN24O12
• Molecular Weight: 1760.28 g/mol
• Exact Mass: 1758.77
• IUPAC Name: lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
• SMILES: CC(C)(C)OC(=O)n1cc(N)cn1.CCC(C)(C)C#N.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(CC(C)(C)C#N)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(CC(C)(C)C#N)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F.O.[Li+].[OH-]
• InChI: InChI=1S/C21H22N6O2.C20H20N6O2.C16H15N5O2.C13H11ClN2O2.C8H13N3O2.C6H11N.C2H4F3N.Li.2H2O/c1-14-9-23-20(25-17-10-24-27(11-17)13-21(2,3)12-22)26-18(14)15-5-7-16(8-6-15)19(28)29-4;1-13-8-22-19(24-16-9-23-26(10-16)12-20(2,3)11-21)25-17(13)14-4-6-15(7-5-14)18(27)28;1-10-7-17-16(20-13-8-18-19-9-13)21-14(10)11-3-5-12(6-4-11)15(22)23-2;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-4-6(2,3)5-7;3-2(4,5)1-6;;;/h5-11H,13H2,1-4H3,(H,23,25,26);4-10H,12H2,1-3H3,(H,27,28)(H,22,24,25);3-9H,1-2H3,(H,18,19)(H,17,20,21);3-7H,1-2H3;4-5H,9H2,1-3H3;4H2,1-3H3;1,6H2;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: SXCNCTOAKVFTHJ-UHFFFAOYSA-M
• XLogP: 12.67
• TPSA: 548.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1760.28
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The IUPAC name of lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate (CID 167636695) is lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate.

What is the SMILES notation for lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The canonical SMILES for lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate is CC(C)(C)OC(=O)n1cc(N)cn1.CCC(C)(C)C#N.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(CC(C)(C)C#N)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(CC(C)(C)C#N)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F.O.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The InChIKey is SXCNCTOAKVFTHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N6O2.C20H20N6O2.C16H15N5O2.C13H11ClN2O2.C8H13N3O2.C6H11N.C2H4F3N.Li.2H2O/c1-14-9-23-20(25-17-10-24-27(11-17)13-21(2,3)12-22)26-18(14)15-5-7-16(8-6-15)19(28)29-4;1-13-8-22-19(24-16-9-23-26(10-16)12-20(2,3)11-21)25-17(13)14-4-6-15(7-5-14)18(27)28;1-10-7-17-16(20-13-8-18-19-9-13)21-14(10)11-3-5-12(6-4-11)15(22)23-2;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-4-6(2,3)5-7;3-2(4,5)1-6;;;/h5-11H,13H2,1-4H3,(H,23,25,26);4-10H,12H2,1-3H3,(H,27,28)(H,22,24,25);3-9H,1-2H3,(H,18,19)(H,17,20,21);3-7H,1-2H3;4-5H,9H2,1-3H3;4H2,1-3H3;1,6H2;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate has a molecular weight of 1760.28 g/mol, XLogP of 12.67, 19 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate is sourced from PubChem (CID 167636695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).