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

C31H39F3N7O5P — CID 58292954

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

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 58292954) has the molecular formula C31H39F3N7O5P and a molecular weight of 677.67 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 58292954
• Molecular Formula: C31H39F3N7O5P
• Molecular Weight: 677.67 g/mol
• Exact Mass: 677.27
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C31H39F3N7O5P/c1-6-45-47(43,46-7-2)19-20-8-9-23(26(16-20)44-5)37-30-35-17-22(31(32,33)34)28(38-30)36-24-10-11-25(41-14-12-39(3)13-15-41)21-18-40(4)29(42)27(21)24/h8-11,16-17H,6-7,12-15,18-19H2,1-5H3,(H2,35,36,37,38)
• InChIKey: LMSDFMOVHWCKRT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (CID 58292954) is 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)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]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is LMSDFMOVHWCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N7O5P/c1-6-45-47(43,46-7-2)19-20-8-9-23(26(16-20)44-5)37-30-35-17-22(31(32,33)34)28(38-30)36-24-10-11-25(41-14-12-39(3)13-15-41)21-18-40(4)29(42)27(21)24/h8-11,16-17H,6-7,12-15,18-19H2,1-5H3,(H2,35,36,37,38).

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

7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 677.67 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 58292954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).