7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

C28H33F3N5O7P — CID 58292959

About 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 58292959) has the molecular formula C28H33F3N5O7P and a molecular weight of 639.57 g/mol. Its IUPAC name is 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 58292959
• Molecular Formula: C28H33F3N5O7P
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.21
• IUPAC Name: 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: COCCOP(=O)(Cc1ccc(Nc2nc(Nc3cccc4c3C(=O)N(C)C4)ncc2C(F)(F)F)c(OC)c1)OCCOC
• InChI: InChI=1S/C28H33F3N5O7P/c1-36-16-19-6-5-7-22(24(19)26(36)37)34-27-32-15-20(28(29,30)31)25(35-27)33-21-9-8-18(14-23(21)41-4)17-44(38,42-12-10-39-2)43-13-11-40-3/h5-9,14-15H,10-13,16-17H2,1-4H3,(H2,32,33,34,35)
• InChIKey: HHCNIVOBYIKWBM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 133.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (CID 58292959) is 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

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

The canonical SMILES for 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is COCCOP(=O)(Cc1ccc(Nc2nc(Nc3cccc4c3C(=O)N(C)C4)ncc2C(F)(F)F)c(OC)c1)OCCOC.

What is the InChIKey of 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is HHCNIVOBYIKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N5O7P/c1-36-16-19-6-5-7-22(24(19)26(36)37)34-27-32-15-20(28(29,30)31)25(35-27)33-21-9-8-18(14-23(21)41-4)17-44(38,42-12-10-39-2)43-13-11-40-3/h5-9,14-15H,10-13,16-17H2,1-4H3,(H2,32,33,34,35).

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

7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 639.57 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 58292959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).