2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide

C30H39BrN8O4S — CID 165003813

About 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide

2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide (PubChem CID 165003813) has the molecular formula C30H39BrN8O4S and a molecular weight of 687.67 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
• PubChem CID: 165003813
• Molecular Formula: C30H39BrN8O4S
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.20
• IUPAC Name: 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
• SMILES: CCC(=O)N1CCN(CCCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)c(C)c2)CC1
• InChI: InChI=1S/C30H39BrN8O4S/c1-4-26(40)39-16-14-38(15-17-39)13-6-5-12-34-44(42,43)22-10-11-24(21(3)18-22)36-30-33-19-23(31)29(37-30)35-25-9-7-8-20(2)27(25)28(32)41/h7-11,18-19,34H,4-6,12-17H2,1-3H3,(H2,32,41)(H2,33,35,36,37)
• InChIKey: IQTHPPKFERUIIV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 162.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The IUPAC name of 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide (CID 165003813) is 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The canonical SMILES for 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide is CCC(=O)N1CCN(CCCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)c(C)c2)CC1.

What is the InChIKey of 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The InChIKey is IQTHPPKFERUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN8O4S/c1-4-26(40)39-16-14-38(15-17-39)13-6-5-12-34-44(42,43)22-10-11-24(21(3)18-22)36-30-33-19-23(31)29(37-30)35-25-9-7-8-20(2)27(25)28(32)41/h7-11,18-19,34H,4-6,12-17H2,1-3H3,(H2,32,41)(H2,33,35,36,37).

What are the key properties of 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide?

2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide has a molecular weight of 687.67 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide is sourced from PubChem (CID 165003813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).