[4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate

C33H42F3N5O10P2 — CID 123796689

About [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate

[4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate (PubChem CID 123796689) has the molecular formula C33H42F3N5O10P2 and a molecular weight of 787.67 g/mol. Its IUPAC name is [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate
• PubChem CID: 123796689
• Molecular Formula: C33H42F3N5O10P2
• Molecular Weight: 787.67 g/mol
• Exact Mass: 787.24
• IUPAC Name: [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(OCOP(=O)(O)O)CC4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC
• InChI: InChI=1S/C33H42F3N5O10P2/c1-5-49-52(43,50-6-2)18-20-7-13-26(28(15-20)47-4)39-32-37-16-25(33(34,35)36)30(40-32)38-27-14-12-23(24-17-41(3)31(42)29(24)27)21-8-10-22(11-9-21)48-19-51-53(44,45)46/h7,12-17,21-22,42H,5-6,8-11,18-19H2,1-4H3,(H2,44,45,46)(H2,37,38,39,40)
• InChIKey: OGGNIZVZVOYXKT-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 195.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.67
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate (CID 123796689) is [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate.

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

The canonical SMILES for [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(OCOP(=O)(O)O)CC4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC.

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

The InChIKey is OGGNIZVZVOYXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O10P2/c1-5-49-52(43,50-6-2)18-20-7-13-26(28(15-20)47-4)39-32-37-16-25(33(34,35)36)30(40-32)38-27-14-12-23(24-17-41(3)31(42)29(24)27)21-8-10-22(11-9-21)48-19-51-53(44,45)46/h7,12-17,21-22,42H,5-6,8-11,18-19H2,1-4H3,(H2,44,45,46)(H2,37,38,39,40).

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

[4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate has a molecular weight of 787.67 g/mol, XLogP of 8.06, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 123796689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).