N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide

C32H32ClF3N8O4 — CID 90399310

About N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide

N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide (PubChem CID 90399310) has the molecular formula C32H32ClF3N8O4 and a molecular weight of 685.11 g/mol. Its IUPAC name is N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide.

Molecular Properties

• Compound Name: N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide
• PubChem CID: 90399310
• Molecular Formula: C32H32ClF3N8O4
• Molecular Weight: 685.11 g/mol
• Exact Mass: 684.22
• IUPAC Name: N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide
• SMILES: CC(C)(CNC(=O)C(=O)Nc1ccccc1)CNC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C32H32ClF3N8O4/c1-31(2,18-40-28(46)29(47)41-23-6-4-3-5-7-23)17-39-27(45)21-10-13-24(38-16-21)42-26-14-25(37-15-20-8-11-22(33)12-9-20)43-30(44-26)48-19-32(34,35)36/h3-14,16H,15,17-19H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H2,37,38,42,43,44)
• InChIKey: WETWTSXUQFSIKX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 159.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.11
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide?

The IUPAC name of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide (CID 90399310) is N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide.

What is the SMILES notation for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide?

The canonical SMILES for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide is CC(C)(CNC(=O)C(=O)Nc1ccccc1)CNC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.

What is the InChIKey of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide?

The InChIKey is WETWTSXUQFSIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N8O4/c1-31(2,18-40-28(46)29(47)41-23-6-4-3-5-7-23)17-39-27(45)21-10-13-24(38-16-21)42-26-14-25(37-15-20-8-11-22(33)12-9-20)43-30(44-26)48-19-32(34,35)36/h3-14,16H,15,17-19H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H2,37,38,42,43,44).

What are the key properties of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide?

N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide has a molecular weight of 685.11 g/mol, XLogP of 5.33, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-phenyloxamide is sourced from PubChem (CID 90399310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).