N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

C23H28BrN7O4S — CID 58491853

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

N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (PubChem CID 58491853) has the molecular formula C23H28BrN7O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• PubChem CID: 58491853
• Molecular Formula: C23H28BrN7O4S
• Molecular Weight: 578.49 g/mol
• Exact Mass: 577.11
• IUPAC Name: N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCC(=O)S3)c2)ncc1Br
• InChI: InChI=1S/C23H28BrN7O4S/c1-23(2,20(25)34)21(35)27-10-4-9-26-18-15(24)12-28-22(31-18)30-14-6-3-5-13(11-14)29-19(33)16-7-8-17(32)36-16/h3,5-6,11-12,16H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,33)(H2,26,28,30,31)
• InChIKey: PFLAYNFIXXUVBV-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 168.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?

The IUPAC name of N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (CID 58491853) is N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

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

The canonical SMILES for N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCC(=O)S3)c2)ncc1Br.

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

The InChIKey is PFLAYNFIXXUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7O4S/c1-23(2,20(25)34)21(35)27-10-4-9-26-18-15(24)12-28-22(31-18)30-14-6-3-5-13(11-14)29-19(33)16-7-8-17(32)36-16/h3,5-6,11-12,16H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,33)(H2,26,28,30,31).

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

N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide has a molecular weight of 578.49 g/mol, XLogP of 2.77, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 58491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).