3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C126H165BBrClN20O13S2 — CID 158670234

About 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158670234) has the molecular formula C126H165BBrClN20O13S2 and a molecular weight of 2358.14 g/mol. Its IUPAC name is 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158670234
• Molecular Formula: C126H165BBrClN20O13S2
• Molecular Weight: 2358.14 g/mol
• Exact Mass: 2355.13
• IUPAC Name: 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: C.C.C.C.C.C.CC1(C)OB(c2cccnc2)OC1(C)C.Cc1ccc(N)cc1Br.Cc1ccc(NC(=O)Nc2ccccc2)cc1C1CCCN(c2ncnc3[nH]ccc23)C1.Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)OC(C)(C)C)cc1C1CCCNC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cc(NC(=O)OC(C)(C)C)ccc5C)C4)ncnc32)cc1
• InChI: InChI=1S/C30H35N5O4S.C25H26N6O.C17H26N2O2.C17H20N2O2.C13H10ClN3O2S.C11H16BNO2.C7H8BrN.6CH4/c1-20-8-12-24(13-9-20)40(37,38)35-16-14-25-27(31-19-32-28(25)35)34-15-6-7-22(18-34)26-17-23(11-10-21(26)2)33-29(36)39-30(3,4)5;1-17-9-10-20(30-25(32)29-19-7-3-2-4-8-19)14-22(17)18-6-5-13-31(15-18)24-21-11-12-26-23(21)27-16-28-24;2*1-12-7-8-14(19-16(20)21-17(2,3)4)10-15(12)13-6-5-9-18-11-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-5-2-3-6(9)4-7(5)8;;;;;;/h8-14,16-17,19,22H,6-7,15,18H2,1-5H3,(H,33,36);2-4,7-12,14,16,18H,5-6,13,15H2,1H3,(H,26,27,28)(H2,29,30,32);7-8,10,13,18H,5-6,9,11H2,1-4H3,(H,19,20);5-11H,1-4H3,(H,19,20);2-8H,1H3;5-8H,1-4H3;2-4H,9H2,1H3;6*1H4
• InChIKey: IDVYZBGDCIETBW-UHFFFAOYSA-N
• XLogP: 29.69
• TPSA: 416.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2358.14
LogP ≤ 5	29.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158670234) is 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.C.C.C.C.C.CC1(C)OB(c2cccnc2)OC1(C)C.Cc1ccc(N)cc1Br.Cc1ccc(NC(=O)Nc2ccccc2)cc1C1CCCN(c2ncnc3[nH]ccc23)C1.Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)OC(C)(C)C)cc1C1CCCNC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cc(NC(=O)OC(C)(C)C)ccc5C)C4)ncnc32)cc1.

What is the InChIKey of 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is IDVYZBGDCIETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S.C25H26N6O.C17H26N2O2.C17H20N2O2.C13H10ClN3O2S.C11H16BNO2.C7H8BrN.6CH4/c1-20-8-12-24(13-9-20)40(37,38)35-16-14-25-27(31-19-32-28(25)35)34-15-6-7-22(18-34)26-17-23(11-10-21(26)2)33-29(36)39-30(3,4)5;1-17-9-10-20(30-25(32)29-19-7-3-2-4-8-19)14-22(17)18-6-5-13-31(15-18)24-21-11-12-26-23(21)27-16-28-24;2*1-12-7-8-14(19-16(20)21-17(2,3)4)10-15(12)13-6-5-9-18-11-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-5-2-3-6(9)4-7(5)8;;;;;;/h8-14,16-17,19,22H,6-7,15,18H2,1-5H3,(H,33,36);2-4,7-12,14,16,18H,5-6,13,15H2,1H3,(H,26,27,28)(H2,29,30,32);7-8,10,13,18H,5-6,9,11H2,1-4H3,(H,19,20);5-11H,1-4H3,(H,19,20);2-8H,1H3;5-8H,1-4H3;2-4H,9H2,1H3;6*1H4.

What are the key properties of 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 2358.14 g/mol, XLogP of 29.69, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-methylaniline;tert-butyl N-[4-methyl-3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl N-(4-methyl-3-piperidin-3-ylphenyl)carbamate;tert-butyl N-(4-methyl-3-pyridin-3-ylphenyl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;1-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).