(5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C75H79BBr2ClN15O7S4 — CID 159435254

About (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

(5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 159435254) has the molecular formula C75H79BBr2ClN15O7S4 and a molecular weight of 1636.90 g/mol. Its IUPAC name is (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• PubChem CID: 159435254
• Molecular Formula: C75H79BBr2ClN15O7S4
• Molecular Weight: 1636.90 g/mol
• Exact Mass: 1633.33
• IUPAC Name: (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1cc(-c2ncnc3[nH]ccc23)cnc1CNC(=O)c1cc2c(s1)CCCC2.Cc1cc(B(O)O)cnc1CNC(=O)c1cc2c(s1)CCCC2.Cc1cc(Br)cnc1CN.Cc1cc(Br)cnc1CNC(=O)c1cc2c(s1)CCCC2.Clc1ncnc2[nH]ncc12.O=C(O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C22H21N5OS.C16H19BN2O3S.C16H17BrN2OS.C9H10O2S.C7H9BrN2.C5H3ClN4/c1-13-8-15(20-16-6-7-23-21(16)27-12-26-20)10-24-17(13)11-25-22(28)19-9-14-4-2-3-5-18(14)29-19;1-10-6-12(17(21)22)8-18-13(10)9-19-16(20)15-7-11-4-2-3-5-14(11)23-15;1-10-6-12(17)8-18-13(10)9-19-16(20)15-7-11-4-2-3-5-14(11)21-15;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-5-2-6(8)4-10-7(5)3-9;6-4-3-1-9-10-5(3)8-2-7-4/h6-10,12H,2-5,11H2,1H3,(H,25,28)(H,23,26,27);6-8,21-22H,2-5,9H2,1H3,(H,19,20);6-8H,2-5,9H2,1H3,(H,19,20);5H,1-4H2,(H,10,11);2,4H,3,9H2,1H3;1-2H,(H,7,8,9,10)
• InChIKey: LRMPFCSYPNPDBL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 338.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.90
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The IUPAC name of (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 159435254) is (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is Cc1cc(-c2ncnc3[nH]ccc23)cnc1CNC(=O)c1cc2c(s1)CCCC2.Cc1cc(B(O)O)cnc1CNC(=O)c1cc2c(s1)CCCC2.Cc1cc(Br)cnc1CN.Cc1cc(Br)cnc1CNC(=O)c1cc2c(s1)CCCC2.Clc1ncnc2[nH]ncc12.O=C(O)c1cc2c(s1)CCCC2.

What is the InChIKey of (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The InChIKey is LRMPFCSYPNPDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS.C16H19BN2O3S.C16H17BrN2OS.C9H10O2S.C7H9BrN2.C5H3ClN4/c1-13-8-15(20-16-6-7-23-21(16)27-12-26-20)10-24-17(13)11-25-22(28)19-9-14-4-2-3-5-18(14)29-19;1-10-6-12(17(21)22)8-18-13(10)9-19-16(20)15-7-11-4-2-3-5-14(11)23-15;1-10-6-12(17)8-18-13(10)9-19-16(20)15-7-11-4-2-3-5-14(11)21-15;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-5-2-6(8)4-10-7(5)3-9;6-4-3-1-9-10-5(3)8-2-7-4/h6-10,12H,2-5,11H2,1H3,(H,25,28)(H,23,26,27);6-8,21-22H,2-5,9H2,1H3,(H,19,20);6-8H,2-5,9H2,1H3,(H,19,20);5H,1-4H2,(H,10,11);2,4H,3,9H2,1H3;1-2H,(H,7,8,9,10).

What are the key properties of (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

(5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 1636.90 g/mol, XLogP of 14.10, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-3-methyl-2-pyridinyl)methanamine;N-[(5-bromo-3-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;N-[[3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;[5-methyl-6-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]-3-pyridinyl]boronic acid;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159435254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).