ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

C28H33F3N7O4P — CID 58292965

About ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (PubChem CID 58292965) has the molecular formula C28H33F3N7O4P and a molecular weight of 619.59 g/mol. Its IUPAC name is ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• PubChem CID: 58292965
• Molecular Formula: C28H33F3N7O4P
• Molecular Weight: 619.59 g/mol
• Exact Mass: 619.23
• IUPAC Name: ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• SMILES: CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)c4c3C(=O)N(C)C4)n2)cc1
• InChI: InChI=1S/C28H33F3N7O4P/c1-4-42-43(40,41)17-18-5-7-19(8-6-18)33-27-32-15-21(28(29,30)31)25(35-27)34-22-9-10-23(38-13-11-36(2)12-14-38)20-16-37(3)26(39)24(20)22/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,40,41)(H2,32,33,34,35)
• InChIKey: DGIVZSANJBAUAC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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 ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The IUPAC name of ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (CID 58292965) is ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

What is the SMILES notation for ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The canonical SMILES for ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)c4c3C(=O)N(C)C4)n2)cc1.

What is the InChIKey of ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The InChIKey is DGIVZSANJBAUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N7O4P/c1-4-42-43(40,41)17-18-5-7-19(8-6-18)33-27-32-15-21(28(29,30)31)25(35-27)34-22-9-10-23(38-13-11-36(2)12-14-38)20-16-37(3)26(39)24(20)22/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,40,41)(H2,32,33,34,35).

What are the key properties of ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid has a molecular weight of 619.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 58292965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).