5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid

C23H28BrN5O5 — CID 121455023

About 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid

5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid (PubChem CID 121455023) has the molecular formula C23H28BrN5O5 and a molecular weight of 534.41 g/mol. Its IUPAC name is 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid
• PubChem CID: 121455023
• Molecular Formula: C23H28BrN5O5
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.13
• IUPAC Name: 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid
• SMILES: COc1ccc(CNc2nccn3c(C4(C)CCC(CO)N(C(=O)O)C4)nc(Br)c23)c(OC)c1
• InChI: InChI=1S/C23H28BrN5O5/c1-23(7-6-15(12-30)29(13-23)22(31)32)21-27-19(24)18-20(25-8-9-28(18)21)26-11-14-4-5-16(33-2)10-17(14)34-3/h4-5,8-10,15,30H,6-7,11-13H2,1-3H3,(H,25,26)(H,31,32)
• InChIKey: IQMQACYZZGBFFX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 121.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid?

The IUPAC name of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid (CID 121455023) is 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid is COc1ccc(CNc2nccn3c(C4(C)CCC(CO)N(C(=O)O)C4)nc(Br)c23)c(OC)c1.

What is the InChIKey of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid?

The InChIKey is IQMQACYZZGBFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O5/c1-23(7-6-15(12-30)29(13-23)22(31)32)21-27-19(24)18-20(25-8-9-28(18)21)26-11-14-4-5-16(33-2)10-17(14)34-3/h4-5,8-10,15,30H,6-7,11-13H2,1-3H3,(H,25,26)(H,31,32).

What are the key properties of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid?

5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid has a molecular weight of 534.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 121455023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).