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

C24H25F3N5O5P — CID 58293068

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

ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (PubChem CID 58293068) has the molecular formula C24H25F3N5O5P and a molecular weight of 551.46 g/mol. Its IUPAC name is ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• PubChem CID: 58293068
• Molecular Formula: C24H25F3N5O5P
• Molecular Weight: 551.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: ethoxy-[[3-methoxy-4-[[4-[(2-methyl-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(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1
• InChI: InChI=1S/C24H25F3N5O5P/c1-4-37-38(34,35)13-14-8-9-17(19(10-14)36-3)30-23-28-11-16(24(25,26)27)21(31-23)29-18-7-5-6-15-12-32(2)22(33)20(15)18/h5-11H,4,12-13H2,1-3H3,(H,34,35)(H2,28,29,30,31)
• InChIKey: JHUJRXNBVQLTHP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (CID 58293068) is ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

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

The canonical SMILES for ethoxy-[[3-methoxy-4-[[4-[(2-methyl-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(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.

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

The InChIKey is JHUJRXNBVQLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N5O5P/c1-4-37-38(34,35)13-14-8-9-17(19(10-14)36-3)30-23-28-11-16(24(25,26)27)21(31-23)29-18-7-5-6-15-12-32(2)22(33)20(15)18/h5-11H,4,12-13H2,1-3H3,(H,34,35)(H2,28,29,30,31).

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

ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid has a molecular weight of 551.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 58293068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).