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

C26H30BrN9OS — CID 170246747

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

6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170246747) has the molecular formula C26H30BrN9OS and a molecular weight of 596.56 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170246747
• Molecular Formula: C26H30BrN9OS
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.15
• IUPAC Name: 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)SC)n1
• InChI: InChI=1S/C26H30BrN9OS/c1-34-11-13-36(14-12-34)17-5-8-22(37-3)21(15-17)32-26-30-16-18(27)25(33-26)31-20-7-6-19-23(29-10-9-28-19)24(20)35(2)38-4/h5-10,15-16H,11-14H2,1-4H3,(H2,30,31,32,33)
• InChIKey: FOCNRTRPPFYREQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170246747) is 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

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

The canonical SMILES for 6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)SC)n1.

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

The InChIKey is FOCNRTRPPFYREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN9OS/c1-34-11-13-36(14-12-34)17-5-8-22(37-3)21(15-17)32-26-30-16-18(27)25(33-26)31-20-7-6-19-23(29-10-9-28-19)24(20)35(2)38-4/h5-10,15-16H,11-14H2,1-4H3,(H2,30,31,32,33).

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

6-N-[5-bromo-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 596.56 g/mol, XLogP of 5.14, 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-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170246747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).