2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine

C29H30BrN7O4 — CID 142496231

About 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine

2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine (PubChem CID 142496231) has the molecular formula C29H30BrN7O4 and a molecular weight of 620.51 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine
• PubChem CID: 142496231
• Molecular Formula: C29H30BrN7O4
• Molecular Weight: 620.51 g/mol
• Exact Mass: 619.15
• IUPAC Name: 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine
• SMILES: CNc1cccc(Br)n1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C3CCC(C3)C2C=O)cn1
• InChI: InChI=1S/C23H23N5O4.C6H7BrN2/c1-13(30)22-18-8-14(16-9-24-23(32-2)25-10-16)4-6-19(18)27(26-22)11-21(31)28-17-5-3-15(7-17)20(28)12-29;1-8-6-4-2-3-5(7)9-6/h4,6,8-10,12,15,17,20H,3,5,7,11H2,1-2H3;2-4H,1H3,(H,8,9)
• InChIKey: YIJPQKGDCFNVOX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine?

The IUPAC name of 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine (CID 142496231) is 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine.

What is the SMILES notation for 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine?

The canonical SMILES for 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine is CNc1cccc(Br)n1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C3CCC(C3)C2C=O)cn1.

What is the InChIKey of 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine?

The InChIKey is YIJPQKGDCFNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4.C6H7BrN2/c1-13(30)22-18-8-14(16-9-24-23(32-2)25-10-16)4-6-19(18)27(26-22)11-21(31)28-17-5-3-15(7-17)20(28)12-29;1-8-6-4-2-3-5(7)9-6/h4,6,8-10,12,15,17,20H,3,5,7,11H2,1-2H3;2-4H,1H3,(H,8,9).

What are the key properties of 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine?

2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine has a molecular weight of 620.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;6-bromo-N-methylpyridin-2-amine is sourced from PubChem (CID 142496231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).