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

C26H26F3N6O4P — CID 67253375

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

3-[4-[[4-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 67253375) has the molecular formula C26H26F3N6O4P and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-[4-[[4-[(7-cyano-2-methyl-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-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67253375
• Molecular Formula: C26H26F3N6O4P
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-[4-[[4-[(7-cyano-2-methyl-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(C#N)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O
• InChI: InChI=1S/C26H26F3N6O4P/c1-4-25(5-2,40(37,38)39)16-7-9-17(10-8-16)32-24-31-13-19(26(27,28)29)22(34-24)33-20-11-6-15(12-30)18-14-35(3)23(36)21(18)20/h6-11,13H,4-5,14H2,1-3H3,(H2,37,38,39)(H2,31,32,33,34)
• InChIKey: NDEABJTYWZEMSN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 151.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(7-cyano-2-methyl-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-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (CID 67253375) is 3-[4-[[4-[(7-cyano-2-methyl-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-[(7-cyano-2-methyl-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-[(7-cyano-2-methyl-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(C#N)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O.

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

The InChIKey is NDEABJTYWZEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N6O4P/c1-4-25(5-2,40(37,38)39)16-7-9-17(10-8-16)32-24-31-13-19(26(27,28)29)22(34-24)33-20-11-6-15(12-30)18-14-35(3)23(36)21(18)20/h6-11,13H,4-5,14H2,1-3H3,(H2,37,38,39)(H2,31,32,33,34).

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

3-[4-[[4-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 574.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67253375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).