7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one

C33H39F3N7O5P — CID 91220147

About 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 91220147) has the molecular formula C33H39F3N7O5P and a molecular weight of 701.69 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 91220147
• Molecular Formula: C33H39F3N7O5P
• Molecular Weight: 701.69 g/mol
• Exact Mass: 701.27
• IUPAC Name: 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one
• SMILES: CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC(C)(C)O)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C33H39F3N7O5P/c1-7-47-49(48-8-2)18-20-9-11-25(27(13-20)46-6)40-31-37-15-24(33(34,35)36)29(41-31)39-26-12-10-22(23-17-42(5)30(44)28(23)26)21-14-38-43(16-21)19-32(3,4)45/h9-16,45H,7-8,17-19H2,1-6H3,(H2,37,39,40,41)
• InChIKey: XLNONFRKVRQIGZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one (CID 91220147) is 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one is CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC(C)(C)O)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.

What is the InChIKey of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one?

The InChIKey is XLNONFRKVRQIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N7O5P/c1-7-47-49(48-8-2)18-20-9-11-25(27(13-20)46-6)40-31-37-15-24(33(34,35)36)29(41-31)39-26-12-10-22(23-17-42(5)30(44)28(23)26)21-14-38-43(16-21)19-32(3,4)45/h9-16,45H,7-8,17-19H2,1-6H3,(H2,37,39,40,41).

What are the key properties of 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one?

7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 701.69 g/mol, XLogP of 7.10, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 91220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).