6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

C28H29BrF2N6O3 — CID 122620611

About 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620611) has the molecular formula C28H29BrF2N6O3 and a molecular weight of 615.48 g/mol. Its IUPAC name is 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
• PubChem CID: 122620611
• Molecular Formula: C28H29BrF2N6O3
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.15
• IUPAC Name: 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
• SMILES: CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CBr)ccc5OC(F)F)c4c3)cn2)CC1C
• InChI: InChI=1S/C28H29BrF2N6O3/c1-17-15-35(8-9-36(17)18(2)38)28-32-13-22(14-33-28)20-5-6-23-24(11-20)37(34(3)26(23)39)16-21-10-19(12-29)4-7-25(21)40-27(30)31/h4-7,10-11,13-14,17,27H,8-9,12,15-16H2,1-3H3
• InChIKey: WIIADOOJNNVYDH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?

The IUPAC name of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (CID 122620611) is 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.

What is the SMILES notation for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?

The canonical SMILES for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CBr)ccc5OC(F)F)c4c3)cn2)CC1C.

What is the InChIKey of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?

The InChIKey is WIIADOOJNNVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrF2N6O3/c1-17-15-35(8-9-36(17)18(2)38)28-32-13-22(14-33-28)20-5-6-23-24(11-20)37(34(3)26(23)39)16-21-10-19(12-29)4-7-25(21)40-27(30)31/h4-7,10-11,13-14,17,27H,8-9,12,15-16H2,1-3H3.

What are the key properties of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?

6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 615.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).