lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide

C104H158Cl4LiN23O23S — CID 159614554

About lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide

lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide (PubChem CID 159614554) has the molecular formula C104H158Cl4LiN23O23S and a molecular weight of 2279.37 g/mol. Its IUPAC name is lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide
• PubChem CID: 159614554
• Molecular Formula: C104H158Cl4LiN23O23S
• Molecular Weight: 2279.37 g/mol
• Exact Mass: 2276.05
• IUPAC Name: lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide
• SMILES: C.C1CCOC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.CC(C)(C)OC(=O)N1CCN(CCOS(C)(=O)=O)CC1.CCOC(=O)c1cnc2c(c(C)nn2CCN2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3CCN3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)cc1.Cc1nn(CCN2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[OH-]
• InChI: InChI=1S/C26H33ClN6O3.C21H30ClN5O4.C19H26ClN5O4.C12H24N2O5S.C11H22N2O3.C10H10ClN3O2.C4H8O.CH4.Li.H2O/c1-17-6-8-19(9-7-17)29-24(34)20-16-28-23-21(22(20)27)18(2)30-33(23)15-12-31-10-13-32(14-11-31)25(35)36-26(3,4)5;1-6-30-19(28)15-13-23-18-16(17(15)22)14(2)24-27(18)12-9-25-7-10-26(11-8-25)20(29)31-21(3,4)5;1-12-14-15(20)13(17(26)27)11-21-16(14)25(22-12)10-7-23-5-8-24(9-6-23)18(28)29-19(2,3)4;1-12(2,3)19-11(15)14-7-5-13(6-8-14)9-10-18-20(4,16)17;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-2-4-5-3-1;;;/h6-9,16H,10-15H2,1-5H3,(H,29,34);13H,6-12H2,1-5H3;11H,5-10H2,1-4H3,(H,26,27);5-10H2,1-4H3;14H,4-9H2,1-3H3;4H,3H2,1-2H3,(H,12,13,14);1-4H2;1H4;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: MNCVIWZWZQSNIC-UHFFFAOYSA-M
• XLogP: 11.68
• TPSA: 519.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.37
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide?

The IUPAC name of lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide (CID 159614554) is lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide.

What is the SMILES notation for lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide?

The canonical SMILES for lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide is C.C1CCOC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.CC(C)(C)OC(=O)N1CCN(CCOS(C)(=O)=O)CC1.CCOC(=O)c1cnc2c(c(C)nn2CCN2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3CCN3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)cc1.Cc1nn(CCN2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide?

The InChIKey is MNCVIWZWZQSNIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33ClN6O3.C21H30ClN5O4.C19H26ClN5O4.C12H24N2O5S.C11H22N2O3.C10H10ClN3O2.C4H8O.CH4.Li.H2O/c1-17-6-8-19(9-7-17)29-24(34)20-16-28-23-21(22(20)27)18(2)30-33(23)15-12-31-10-13-32(14-11-31)25(35)36-26(3,4)5;1-6-30-19(28)15-13-23-18-16(17(15)22)14(2)24-27(18)12-9-25-7-10-26(11-8-25)20(29)31-21(3,4)5;1-12-14-15(20)13(17(26)27)11-21-16(14)25(22-12)10-7-23-5-8-24(9-6-23)18(28)29-19(2,3)4;1-12(2,3)19-11(15)14-7-5-13(6-8-14)9-10-18-20(4,16)17;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-2-4-5-3-1;;;/h6-9,16H,10-15H2,1-5H3,(H,29,34);13H,6-12H2,1-5H3;11H,5-10H2,1-4H3,(H,26,27);5-10H2,1-4H3;14H,4-9H2,1-3H3;4H,3H2,1-2H3,(H,12,13,14);1-4H2;1H4;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide?

lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide has a molecular weight of 2279.37 g/mol, XLogP of 11.68, 22 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-[2-[4-chloro-3-methyl-5-[(4-methylphenyl)carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;methane;oxolane;hydroxide is sourced from PubChem (CID 159614554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).