7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one

C28H33F3N5O5P — CID 58292931

About 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one (PubChem CID 58292931) has the molecular formula C28H33F3N5O5P and a molecular weight of 607.57 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one
• PubChem CID: 58292931
• Molecular Formula: C28H33F3N5O5P
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.22
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3C(=O)N(C)C4(C)C)n2)c(OC)c1)OCC
• InChI: InChI=1S/C28H33F3N5O5P/c1-7-40-42(38,41-8-2)16-17-12-13-20(22(14-17)39-6)34-26-32-15-19(28(29,30)31)24(35-26)33-21-11-9-10-18-23(21)25(37)36(5)27(18,3)4/h9-15H,7-8,16H2,1-6H3,(H2,32,33,34,35)
• InChIKey: WPCRDBZKUOMBQI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one (CID 58292931) is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3C(=O)N(C)C4(C)C)n2)c(OC)c1)OCC.

What is the InChIKey of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one?

The InChIKey is WPCRDBZKUOMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N5O5P/c1-7-40-42(38,41-8-2)16-17-12-13-20(22(14-17)39-6)34-26-32-15-19(28(29,30)31)24(35-26)33-21-11-9-10-18-23(21)25(37)36(5)27(18,3)4/h9-15H,7-8,16H2,1-6H3,(H2,32,33,34,35).

What are the key properties of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one?

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one has a molecular weight of 607.57 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one is sourced from PubChem (CID 58292931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).