[1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid

C28H33F3N5O7P — CID 67255467

About [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid

[1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid (PubChem CID 67255467) has the molecular formula C28H33F3N5O7P and a molecular weight of 639.57 g/mol. Its IUPAC name is [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
• PubChem CID: 67255467
• Molecular Formula: C28H33F3N5O7P
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.21
• IUPAC Name: [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
• SMILES: COCCC(CCOC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1)P(=O)(O)O
• InChI: InChI=1S/C28H33F3N5O7P/c1-36-16-17-6-5-7-21(23(17)25(36)37)33-24-19(28(29,30)31)15-32-26(35-24)34-20-9-8-18(14-22(20)43-4)27(10-12-41-2,11-13-42-3)44(38,39)40/h5-9,14-15H,10-13,16H2,1-4H3,(H2,38,39,40)(H2,32,33,34,35)
• InChIKey: SPFGULSQUOBMIB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 155.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
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 [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid?

The IUPAC name of [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid (CID 67255467) is [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid.

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

The canonical SMILES for [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid is COCCC(CCOC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1)P(=O)(O)O.

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

The InChIKey is SPFGULSQUOBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N5O7P/c1-36-16-17-6-5-7-21(23(17)25(36)37)33-24-19(28(29,30)31)15-32-26(35-24)34-20-9-8-18(14-22(20)43-4)27(10-12-41-2,11-13-42-3)44(38,39)40/h5-9,14-15H,10-13,16H2,1-4H3,(H2,38,39,40)(H2,32,33,34,35).

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

[1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid has a molecular weight of 639.57 g/mol, XLogP of 5.02, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid is sourced from PubChem (CID 67255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).