3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

C29H34F3N6O5P — CID 67255458

About 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 67255458) has the molecular formula C29H34F3N6O5P and a molecular weight of 634.60 g/mol. Its IUPAC name is 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67255458
• Molecular Formula: C29H34F3N6O5P
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.23
• IUPAC Name: 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O
• InChI: InChI=1S/C29H34F3N6O5P/c1-4-28(5-2,44(40,41)42)18-6-8-19(9-7-18)34-27-33-16-21(29(30,31)32)25(36-27)35-22-10-11-23(38-12-14-43-15-13-38)20-17-37(3)26(39)24(20)22/h6-11,16H,4-5,12-15,17H2,1-3H3,(H2,40,41,42)(H2,33,34,35,36)
• InChIKey: AJMBYNXWXRHLDF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 140.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
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 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (CID 67255458) is 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

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

The canonical SMILES for 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O.

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

The InChIKey is AJMBYNXWXRHLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N6O5P/c1-4-28(5-2,44(40,41)42)18-6-8-19(9-7-18)34-27-33-16-21(29(30,31)32)25(36-27)35-22-10-11-23(38-12-14-43-15-13-38)20-17-37(3)26(39)24(20)22/h6-11,16H,4-5,12-15,17H2,1-3H3,(H2,40,41,42)(H2,33,34,35,36).

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

3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 634.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67255458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).