7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one

C33H41F3N5O8P — CID 90755665

About 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one (PubChem CID 90755665) has the molecular formula C33H41F3N5O8P and a molecular weight of 723.69 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 90755665
• Molecular Formula: C33H41F3N5O8P
• Molecular Weight: 723.69 g/mol
• Exact Mass: 723.26
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)(C(O)O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C33H41F3N5O8P/c1-5-48-50(46,49-6-2)18-19-7-9-24(26(15-19)47-4)39-31-37-16-23(33(34,35)36)28(40-31)38-25-10-8-21(22-17-41(3)29(42)27(22)25)20-11-13-32(45,14-12-20)30(43)44/h7-10,15-16,20,30,43-45H,5-6,11-14,17-18H2,1-4H3,(H2,37,38,39,40)
• InChIKey: AALJNKBYONWBSR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 175.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one (CID 90755665) is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one?

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

What is the InChIKey of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one?

The InChIKey is AALJNKBYONWBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N5O8P/c1-5-48-50(46,49-6-2)18-19-7-9-24(26(15-19)47-4)39-31-37-16-23(33(34,35)36)28(40-31)38-25-10-8-21(22-17-41(3)29(42)27(22)25)20-11-13-32(45,14-12-20)30(43)44/h7-10,15-16,20,30,43-45H,5-6,11-14,17-18H2,1-4H3,(H2,37,38,39,40).

What are the key properties of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one?

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 723.69 g/mol, XLogP of 6.04, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 90755665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).