7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one

C29H34F3N6O5P — CID 58292953

About 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one (PubChem CID 58292953) has the molecular formula C29H34F3N6O5P and a molecular weight of 634.60 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one
• PubChem CID: 58292953
• Molecular Formula: C29H34F3N6O5P
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.23
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)c4c3C(=O)N(C)C4)n2)cc1)OCC
• InChI: InChI=1S/C29H34F3N6O5P/c1-4-42-44(40,43-5-2)18-19-6-8-20(9-7-19)34-28-33-16-22(29(30,31)32)26(36-28)35-23-10-11-24(38-12-14-41-15-13-38)21-17-37(3)27(39)25(21)23/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H2,33,34,35,36)
• InChIKey: PLLARJDYDFUKPC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one (CID 58292953) is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCOCC4)c4c3C(=O)N(C)C4)n2)cc1)OCC.

What is the InChIKey of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one?

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

What are the key properties of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one?

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one has a molecular weight of 634.60 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 58292953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).