ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate

C40H56F3N5O9P2 — CID 86695306

About ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate

ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate (PubChem CID 86695306) has the molecular formula C40H56F3N5O9P2 and a molecular weight of 869.86 g/mol. Its IUPAC name is ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate
• PubChem CID: 86695306
• Molecular Formula: C40H56F3N5O9P2
• Molecular Weight: 869.86 g/mol
• Exact Mass: 869.35
• IUPAC Name: ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C40H56F3N5O9P2/c1-11-53-58(50,54-12-2)24-25-13-19-31(33(21-25)52-10)46-37-44-22-30(40(41,42)43)35(47-37)45-32-20-18-28(29-23-48(9)36(49)34(29)32)26-14-16-27(17-15-26)55-59(51,56-38(3,4)5)57-39(6,7)8/h13,18-22,26-27H,11-12,14-17,23-24H2,1-10H3,(H2,44,45,46,47)
• InChIKey: RDFSVVCPNBVNKI-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 159.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.86
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
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 ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate?

The IUPAC name of ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate (CID 86695306) is ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate.

What is the SMILES notation for ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate?

The canonical SMILES for ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.

What is the InChIKey of ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate?

The InChIKey is RDFSVVCPNBVNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56F3N5O9P2/c1-11-53-58(50,54-12-2)24-25-13-19-31(33(21-25)52-10)46-37-44-22-30(40(41,42)43)35(47-37)45-32-20-18-28(29-23-48(9)36(49)34(29)32)26-14-16-27(17-15-26)55-59(51,56-38(3,4)5)57-39(6,7)8/h13,18-22,26-27H,11-12,14-17,23-24H2,1-10H3,(H2,44,45,46,47).

What are the key properties of ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate?

ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate has a molecular weight of 869.86 g/mol, XLogP of 11.12, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate is sourced from PubChem (CID 86695306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).