1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine

C29H32BrN7O3 — CID 163391678

About 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine

1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine (PubChem CID 163391678) has the molecular formula C29H32BrN7O3 and a molecular weight of 606.53 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine
• PubChem CID: 163391678
• Molecular Formula: C29H32BrN7O3
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.17
• IUPAC Name: 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine
• SMILES: CC(=O)c1nn(CC(=O)N2CC(C)CC2C=O)c2ccc(-c3cnc(C)nc3)cc12.CNc1nc(Br)ccc1C
• InChI: InChI=1S/C22H23N5O3.C7H9BrN2/c1-13-6-18(12-28)26(10-13)21(30)11-27-20-5-4-16(17-8-23-15(3)24-9-17)7-19(20)22(25-27)14(2)29;1-5-3-4-6(8)10-7(5)9-2/h4-5,7-9,12-13,18H,6,10-11H2,1-3H3;3-4H,1-2H3,(H,9,10)
• InChIKey: GRFOJCIEJSIAPV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine?

The IUPAC name of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine (CID 163391678) is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine.

What is the SMILES notation for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine?

The canonical SMILES for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine is CC(=O)c1nn(CC(=O)N2CC(C)CC2C=O)c2ccc(-c3cnc(C)nc3)cc12.CNc1nc(Br)ccc1C.

What is the InChIKey of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine?

The InChIKey is GRFOJCIEJSIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C7H9BrN2/c1-13-6-18(12-28)26(10-13)21(30)11-27-20-5-4-16(17-8-23-15(3)24-9-17)7-19(20)22(25-27)14(2)29;1-5-3-4-6(8)10-7(5)9-2/h4-5,7-9,12-13,18H,6,10-11H2,1-3H3;3-4H,1-2H3,(H,9,10).

What are the key properties of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine?

1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine has a molecular weight of 606.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine is sourced from PubChem (CID 163391678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).