N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

C26H32BrN7O5S — CID 58491748

About N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (PubChem CID 58491748) has the molecular formula C26H32BrN7O5S and a molecular weight of 634.56 g/mol. Its IUPAC name is N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• PubChem CID: 58491748
• Molecular Formula: C26H32BrN7O5S
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.14
• IUPAC Name: N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CCC(=O)C3CCSC3=O)c2)ncc1Br
• InChI: InChI=1S/C26H32BrN7O5S/c1-26(2,23(28)38)24(39)30-11-4-10-29-21-18(27)14-31-25(34-21)33-16-6-3-5-15(13-16)32-20(36)8-7-19(35)17-9-12-40-22(17)37/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H2,28,38)(H,30,39)(H,32,36)(H2,29,31,33,34)
• InChIKey: SIOSPSBYORFHKM-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 185.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The IUPAC name of N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (CID 58491748) is N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

What is the SMILES notation for N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The canonical SMILES for N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CCC(=O)C3CCSC3=O)c2)ncc1Br.

What is the InChIKey of N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The InChIKey is SIOSPSBYORFHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN7O5S/c1-26(2,23(28)38)24(39)30-11-4-10-29-21-18(27)14-31-25(34-21)33-16-6-3-5-15(13-16)32-20(36)8-7-19(35)17-9-12-40-22(17)37/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H2,28,38)(H,30,39)(H,32,36)(H2,29,31,33,34).

What are the key properties of N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide has a molecular weight of 634.56 g/mol, XLogP of 2.98, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 58491748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).