4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C36H47F3N7O5PSi — CID 87326838

About 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 87326838) has the molecular formula C36H47F3N7O5PSi and a molecular weight of 773.87 g/mol. Its IUPAC name is 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 87326838
• Molecular Formula: C36H47F3N7O5PSi
• Molecular Weight: 773.87 g/mol
• Exact Mass: 773.31
• IUPAC Name: 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4ccn(CCO[Si](C)(C)C(C)(C)C)n4)c4c3C(=O)N(C)C4)n2)cc1)OCC
• InChI: InChI=1S/C36H47F3N7O5PSi/c1-9-49-52(48,50-10-2)23-24-11-13-25(14-12-24)41-34-40-21-28(36(37,38)39)32(43-34)42-30-16-15-26(27-22-45(6)33(47)31(27)30)29-17-18-46(44-29)19-20-51-53(7,8)35(3,4)5/h11-18,21H,9-10,19-20,22-23H2,1-8H3,(H2,40,41,42,43)
• InChIKey: WARLLBGZFSNBHY-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.87
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 87326838) is 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

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

The canonical SMILES for 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4ccn(CCO[Si](C)(C)C(C)(C)C)n4)c4c3C(=O)N(C)C4)n2)cc1)OCC.

What is the InChIKey of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is WARLLBGZFSNBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N7O5PSi/c1-9-49-52(48,50-10-2)23-24-11-13-25(14-12-24)41-34-40-21-28(36(37,38)39)32(43-34)42-30-16-15-26(27-22-45(6)33(47)31(27)30)29-17-18-46(44-29)19-20-51-53(7,8)35(3,4)5/h11-18,21H,9-10,19-20,22-23H2,1-8H3,(H2,40,41,42,43).

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

4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 773.87 g/mol, XLogP of 9.22, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-3-yl]-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 87326838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).