[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone

C31H36F3N6O6P — CID 123584631

About [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone

[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 123584631) has the molecular formula C31H36F3N6O6P and a molecular weight of 676.63 g/mol. Its IUPAC name is [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 123584631
• Molecular Formula: C31H36F3N6O6P
• Molecular Weight: 676.63 g/mol
• Exact Mass: 676.24
• IUPAC Name: [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)N4CCCC4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC
• InChI: InChI=1S/C31H36F3N6O6P/c1-5-45-47(43,46-6-2)18-19-9-11-23(25(15-19)44-4)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/h9-12,15-17,42H,5-8,13-14,18H2,1-4H3,(H2,35,36,37,38)
• InChIKey: GDDGFCOBVYKZTQ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 140.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.63
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone (CID 123584631) is [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)N4CCCC4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC.

What is the InChIKey of [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is GDDGFCOBVYKZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N6O6P/c1-5-45-47(43,46-6-2)18-19-9-11-23(25(15-19)44-4)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/h9-12,15-17,42H,5-8,13-14,18H2,1-4H3,(H2,35,36,37,38).

What are the key properties of [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone?

[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 676.63 g/mol, XLogP of 7.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123584631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).