tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate

C35H45F3N7O6P — CID 123919603

About tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate

tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate (PubChem CID 123919603) has the molecular formula C35H45F3N7O6P and a molecular weight of 747.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate
• PubChem CID: 123919603
• Molecular Formula: C35H45F3N7O6P
• Molecular Weight: 747.76 g/mol
• Exact Mass: 747.31
• IUPAC Name: tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(CC(=O)OC(C)(C)C)CC4)c4cn(C)c(O)c34)n2)cc1)OCC
• InChI: InChI=1S/C35H45F3N7O6P/c1-7-49-52(48,50-8-2)22-23-9-11-24(12-10-23)40-33-39-19-26(35(36,37)38)31(42-33)41-27-13-14-28(25-20-43(6)32(47)30(25)27)45-17-15-44(16-18-45)21-29(46)51-34(3,4)5/h9-14,19-20,47H,7-8,15-18,21-22H2,1-6H3,(H2,39,40,41,42)
• InChIKey: GDIAJSNBGRASAF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 143.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.76
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate (CID 123919603) is tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(CC(=O)OC(C)(C)C)CC4)c4cn(C)c(O)c34)n2)cc1)OCC.

What is the InChIKey of tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate?

The InChIKey is GDIAJSNBGRASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N7O6P/c1-7-49-52(48,50-8-2)22-23-9-11-24(12-10-23)40-33-39-19-26(35(36,37)38)31(42-33)41-27-13-14-28(25-20-43(6)32(47)30(25)27)45-17-15-44(16-18-45)21-29(46)51-34(3,4)5/h9-14,19-20,47H,7-8,15-18,21-22H2,1-6H3,(H2,39,40,41,42).

What are the key properties of tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate?

tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate has a molecular weight of 747.76 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 123919603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).