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

C30H39BrN8O4S — CID 165003813

IUPAC2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
SMILESCCC(=O)N1CCN(CCCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)c(C)c2)CC1
InChIInChI=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)
InChIKeyIQTHPPKFERUIIV-UHFFFAOYSA-N
MW687.67 g/mol
LogP4.05
Rot. Bonds13

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 Name2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
PubChem CID165003813
Molecular FormulaC30H39BrN8O4S
Molecular Weight687.67 g/mol
Exact Mass686.20
IUPAC Name2-[[5-bromo-2-[2-methyl-4-[4-(4-propanoylpiperazin-1-yl)butylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-methylbenzamide
SMILESCCC(=O)N1CCN(CCCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)c(C)c2)CC1
InChIInChI=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)
InChIKeyIQTHPPKFERUIIV-UHFFFAOYSA-N
XLogP4.05
TPSA162.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.67
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).