4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C86H96BBr2IN20O11 — CID 162060668

About 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 162060668) has the molecular formula C86H96BBr2IN20O11 and a molecular weight of 1883.37 g/mol. Its IUPAC name is 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• PubChem CID: 162060668
• Molecular Formula: C86H96BBr2IN20O11
• Molecular Weight: 1883.37 g/mol
• Exact Mass: 1880.51
• IUPAC Name: 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.Cc1ccnc(NC(=O)c2ccc(Br)cc2)c1.O=C(O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H30N8O3.C19H23BN2O3.C14H19IN6O2.C13H11BrN2O.C7H5BrO2.C6H8N2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-13-10-11-21-16(12-13)22-17(23)14-6-8-15(9-7-14)20-24-18(2,3)19(4,5)25-20;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;1-9-6-7-15-12(8-9)16-13(17)10-2-4-11(14)5-3-10;8-6-3-1-5(2-4-6)7(9)10;1-5-2-3-8-6(7)4-5/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);6-12H,1-5H3,(H,21,22,23);7-8H,4-6H2,1-3H3,(H2,16,17,18);2-8H,1H3,(H,15,16,17);1-4H,(H,9,10);2-4H,1H3,(H2,7,8)/t19-;;8-;;;/m1.1.../s1
• InChIKey: YZUJWFAMBCOHGZ-YZWVZIDOSA-N
• XLogP: 15.87
• TPSA: 418.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.37
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 162060668) is 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

What is the SMILES notation for 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The canonical SMILES for 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.Cc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.Cc1ccnc(NC(=O)c2ccc(Br)cc2)c1.O=C(O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is YZUJWFAMBCOHGZ-YZWVZIDOSA-N. The full InChI is InChI=1S/C27H30N8O3.C19H23BN2O3.C14H19IN6O2.C13H11BrN2O.C7H5BrO2.C6H8N2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-13-10-11-21-16(12-13)22-17(23)14-6-8-15(9-7-14)20-24-18(2,3)19(4,5)25-20;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;1-9-6-7-15-12(8-9)16-13(17)10-2-4-11(14)5-3-10;8-6-3-1-5(2-4-6)7(9)10;1-5-2-3-8-6(7)4-5/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);6-12H,1-5H3,(H,21,22,23);7-8H,4-6H2,1-3H3,(H2,16,17,18);2-8H,1H3,(H,15,16,17);1-4H,(H,9,10);2-4H,1H3,(H2,7,8)/t19-;;8-;;;/m1.1.../s1.

What are the key properties of 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1883.37 g/mol, XLogP of 15.87, 11 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzoic acid;4-bromo-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 162060668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).