7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile

C27H28F3N6O4P — CID 91242945

About 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile (PubChem CID 91242945) has the molecular formula C27H28F3N6O4P and a molecular weight of 588.53 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile
• PubChem CID: 91242945
• Molecular Formula: C27H28F3N6O4P
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.19
• IUPAC Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile
• SMILES: CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C#N)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C27H28F3N6O4P/c1-5-39-41(40-6-2)15-16-7-9-20(22(11-16)38-4)34-26-32-13-19(27(28,29)30)24(35-26)33-21-10-8-17(12-31)18-14-36(3)25(37)23(18)21/h7-11,13H,5-6,14-15H2,1-4H3,(H2,32,33,34,35)
• InChIKey: IOKBIQRHSMJVNC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile?

The IUPAC name of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile (CID 91242945) is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile is CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C#N)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.

What is the InChIKey of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile?

The InChIKey is IOKBIQRHSMJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N6O4P/c1-5-39-41(40-6-2)15-16-7-9-20(22(11-16)38-4)34-26-32-13-19(27(28,29)30)24(35-26)33-21-10-8-17(12-31)18-14-36(3)25(37)23(18)21/h7-11,13H,5-6,14-15H2,1-4H3,(H2,32,33,34,35).

What are the key properties of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile?

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile has a molecular weight of 588.53 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile is sourced from PubChem (CID 91242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).