[4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid

C28H32F3N6O7PS — CID 88993270

About [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid

[4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid (PubChem CID 88993270) has the molecular formula C28H32F3N6O7PS and a molecular weight of 684.63 g/mol. Its IUPAC name is [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
• PubChem CID: 88993270
• Molecular Formula: C28H32F3N6O7PS
• Molecular Weight: 684.63 g/mol
• Exact Mass: 684.17
• IUPAC Name: [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCS(=O)(=O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1
• InChI: InChI=1S/C28H32F3N6O7PS/c1-4-44-45(39,40)16-17-5-6-20(23(13-17)43-3)34-27-32-14-19(28(29,30)31)25(35-27)33-21-7-8-22(18-15-36(2)26(38)24(18)21)37-9-11-46(41,42)12-10-37/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,39,40)(H2,32,33,34,35)
• InChIKey: DEWWGMYJOBSKLC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The IUPAC name of [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid (CID 88993270) is [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid.

What is the SMILES notation for [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The canonical SMILES for [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid is CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCS(=O)(=O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1.

What is the InChIKey of [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

The InChIKey is DEWWGMYJOBSKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N6O7PS/c1-4-44-45(39,40)16-17-5-6-20(23(13-17)43-3)34-27-32-14-19(28(29,30)31)25(35-27)33-21-7-8-22(18-15-36(2)26(38)24(18)21)37-9-11-46(41,42)12-10-37/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,39,40)(H2,32,33,34,35).

What are the key properties of [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid?

[4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid has a molecular weight of 684.63 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 88993270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).