4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine

C24H31BrN7O2S+ — CID 123461463

About 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine

4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine (PubChem CID 123461463) has the molecular formula C24H31BrN7O2S+ and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine
• PubChem CID: 123461463
• Molecular Formula: C24H31BrN7O2S+
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.14
• IUPAC Name: 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine
• SMILES: [H]/N=C(\c1ccc(Br)c(N2CCN(CCS(C)(=O)=O)C(C)(C)C2)n1)c1cc(C2=C[N+](C)=C2)ncc1N
• InChI: InChI=1S/C24H31BrN7O2S/c1-24(2)15-31(7-8-32(24)9-10-35(4,33)34)23-18(25)5-6-20(29-23)22(27)17-11-21(28-12-19(17)26)16-13-30(3)14-16/h5-6,11-14,27H,7-10,15,26H2,1-4H3/q+1/b27-22-
• InChIKey: UAUDSKRWXBBDNO-QYQHSDTDSA-N
• XLogP: 2.25
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine?

The IUPAC name of 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine (CID 123461463) is 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine.

What is the SMILES notation for 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine?

The canonical SMILES for 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine is [H]/N=C(\c1ccc(Br)c(N2CCN(CCS(C)(=O)=O)C(C)(C)C2)n1)c1cc(C2=C[N+](C)=C2)ncc1N.

What is the InChIKey of 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine?

The InChIKey is UAUDSKRWXBBDNO-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H31BrN7O2S/c1-24(2)15-31(7-8-32(24)9-10-35(4,33)34)23-18(25)5-6-20(29-23)22(27)17-11-21(28-12-19(17)26)16-13-30(3)14-16/h5-6,11-14,27H,7-10,15,26H2,1-4H3/q+1/b27-22-.

What are the key properties of 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine?

4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine has a molecular weight of 561.53 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-6-[3,3-dimethyl-4-(2-methylsulfonylethyl)piperazin-1-yl]pyridine-2-carboximidoyl]-6-(1-methylazet-1-ium-3-yl)pyridin-3-amine is sourced from PubChem (CID 123461463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).