6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C₃₈H₄₅BrN₁₀OS — CID 170246518

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

6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170246518) has the molecular formula C₃₈H₄₅BrN₁₀OS and a molecular weight of 769.82 g/mol. Its IUPAC name is 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170246518
• Molecular Formula: C₃₈H₄₅BrN₁₀OS
• Molecular Weight: 769.82 g/mol
• Exact Mass: 768.27
• IUPAC Name: 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cc2ccccc2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)SC)n1
• InChI: InChI=1S/C38H45BrN10OS/c1-46-18-20-48(21-19-46)28-12-16-49(17-13-28)33-24-34(50-3)32(23-27(33)22-26-8-6-5-7-9-26)44-38-42-25-29(39)37(45-38)43-31-11-10-30-35(41-15-14-40-30)36(31)47(2)51-4/h5-11,14-15,23-25,28H,12-13,16-22H2,1-4H3,(H2,42,43,44,45)
• InChIKey: VFYRDUJEMVQFOY-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.82
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170246518) is 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

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

The canonical SMILES for 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cc2ccccc2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)SC)n1.

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

The InChIKey is VFYRDUJEMVQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45BrN10OS/c1-46-18-20-48(21-19-46)28-12-16-49(17-13-28)33-24-34(50-3)32(23-27(33)22-26-8-6-5-7-9-26)44-38-42-25-29(39)37(45-38)43-31-11-10-30-35(41-15-14-40-30)36(31)47(2)51-4/h5-11,14-15,23-25,28H,12-13,16-22H2,1-4H3,(H2,42,43,44,45).

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

6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 769.82 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-bromopyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170246518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170246518 — identifiers, structure, computed properties (public domain)

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