2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H26F4N5O6P — CID 167237132

About 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 167237132) has the molecular formula C25H26F4N5O6P and a molecular weight of 599.48 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 167237132
• Molecular Formula: C25H26F4N5O6P
• Molecular Weight: 599.48 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NOCC(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P2(=O)OCCO2)n1
• InChI: InChI=1S/C25H26F4N5O6P/c1-14(2)13-38-34-23(35)15-10-20(37-3)19(11-17(15)26)32-24-30-12-16(25(27,28)29)22(33-24)31-18-6-4-5-7-21(18)41(36)39-8-9-40-41/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,34,35)(H2,30,31,32,33)
• InChIKey: VWHSXRRBGVIBDD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 167237132) is 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NOCC(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P2(=O)OCCO2)n1.

What is the InChIKey of 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is VWHSXRRBGVIBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N5O6P/c1-14(2)13-38-34-23(35)15-10-20(37-3)19(11-17(15)26)32-24-30-12-16(25(27,28)29)22(33-24)31-18-6-4-5-7-21(18)41(36)39-8-9-40-41/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,34,35)(H2,30,31,32,33).

What are the key properties of 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 599.48 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methoxy-N-(2-methylpropoxy)-4-[[4-[2-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 167237132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).