6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C25H28BrN9O2S2 — CID 170246676

About 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170246676) has the molecular formula C25H28BrN9O2S2 and a molecular weight of 630.60 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170246676
• Molecular Formula: C25H28BrN9O2S2
• Molecular Weight: 630.60 g/mol
• Exact Mass: 629.10
• IUPAC Name: 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CSN(C)c1c(Nc2nc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncc2Br)ccc2nccnc12
• InChI: InChI=1S/C25H28BrN9O2S2/c1-33-12-14-35(15-13-33)39(36,37)18-6-4-17(5-7-18)30-25-29-16-19(26)24(32-25)31-21-9-8-20-22(28-11-10-27-20)23(21)34(2)38-3/h4-11,16H,12-15H2,1-3H3,(H2,29,30,31,32)
• InChIKey: CXKFPHHAJPQKCE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 119.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170246676) is 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CSN(C)c1c(Nc2nc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncc2Br)ccc2nccnc12.

What is the InChIKey of 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is CXKFPHHAJPQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN9O2S2/c1-33-12-14-35(15-13-33)39(36,37)18-6-4-17(5-7-18)30-25-29-16-19(26)24(32-25)31-21-9-8-20-22(28-11-10-27-20)23(21)34(2)38-3/h4-11,16H,12-15H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 630.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170246676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).