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

C26H29F3N5O5P — CID 58293007

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

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 58293007) has the molecular formula C26H29F3N5O5P and a molecular weight of 579.52 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one
• PubChem CID: 58293007
• Molecular Formula: C26H29F3N5O5P
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.19
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c4c3C(=O)N(C)C4)n2)cc1)OCC
• InChI: InChI=1S/C26H29F3N5O5P/c1-5-38-40(36,39-6-2)15-16-7-9-17(10-8-16)31-25-30-13-19(26(27,28)29)23(33-25)32-20-11-12-21(37-4)18-14-34(3)24(35)22(18)20/h7-13H,5-6,14-15H2,1-4H3,(H2,30,31,32,33)
• InChIKey: FSVSYFIIBZGOHU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	6.34
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-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one (CID 58293007) is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one.

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

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

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

The InChIKey is FSVSYFIIBZGOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N5O5P/c1-5-38-40(36,39-6-2)15-16-7-9-17(10-8-16)31-25-30-13-19(26(27,28)29)23(33-25)32-20-11-12-21(37-4)18-14-34(3)24(35)22(18)20/h7-13H,5-6,14-15H2,1-4H3,(H2,30,31,32,33).

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

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 579.52 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 58293007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).