N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

C24H30BrN7O5 — CID 123797062

About N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (PubChem CID 123797062) has the molecular formula C24H30BrN7O5 and a molecular weight of 576.45 g/mol. Its IUPAC name is N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• PubChem CID: 123797062
• Molecular Formula: C24H30BrN7O5
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.15
• IUPAC Name: N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(C=O)C3CCC(=O)O3)c2)ncc1Br
• InChI: InChI=1S/C24H30BrN7O5/c1-24(2,21(26)35)22(36)28-10-4-9-27-20-16(25)12-29-23(32-20)31-15-6-3-5-14(11-15)30-17(13-33)18-7-8-19(34)37-18/h3,5-6,11-13,17-18,30H,4,7-10H2,1-2H3,(H2,26,35)(H,28,36)(H2,27,29,31,32)
• InChIKey: GCUNELBIKNRSNJ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 177.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The IUPAC name of N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (CID 123797062) is N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

What is the SMILES notation for N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The canonical SMILES for N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(C=O)C3CCC(=O)O3)c2)ncc1Br.

What is the InChIKey of N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The InChIKey is GCUNELBIKNRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O5/c1-24(2,21(26)35)22(36)28-10-4-9-27-20-16(25)12-29-23(32-20)31-15-6-3-5-14(11-15)30-17(13-33)18-7-8-19(34)37-18/h3,5-6,11-13,17-18,30H,4,7-10H2,1-2H3,(H2,26,35)(H,28,36)(H2,27,29,31,32).

What are the key properties of N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide has a molecular weight of 576.45 g/mol, XLogP of 2.10, 13 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-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 123797062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).