7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one

C31H36F3N6O5P — CID 91391885

About 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one (PubChem CID 91391885) has the molecular formula C31H36F3N6O5P and a molecular weight of 660.63 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
• PubChem CID: 91391885
• Molecular Formula: C31H36F3N6O5P
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.24
• IUPAC Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
• SMILES: CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)N4CCCC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C31H36F3N6O5P/c1-5-44-46(45-6-2)18-19-9-11-23(25(15-19)43-4)37-30-35-16-22(31(32,33)34)27(38-30)36-24-12-10-20(28(41)40-13-7-8-14-40)21-17-39(3)29(42)26(21)24/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3,(H2,35,36,37,38)
• InChIKey: HGNBMIJZDSZYNI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	6.70
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-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one (CID 91391885) is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one is CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)N4CCCC4)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-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one?

The InChIKey is HGNBMIJZDSZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N6O5P/c1-5-44-46(45-6-2)18-19-9-11-23(25(15-19)43-4)37-30-35-16-22(31(32,33)34)27(38-30)36-24-12-10-20(28(41)40-13-7-8-14-40)21-17-39(3)29(42)26(21)24/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3,(H2,35,36,37,38).

What are the key properties of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one?

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one has a molecular weight of 660.63 g/mol, XLogP of 6.70, 12 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-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 91391885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).