4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid

C32H38F3N6O7P — CID 58293000

About 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid

4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 58293000) has the molecular formula C32H38F3N6O7P and a molecular weight of 706.66 g/mol. Its IUPAC name is 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 58293000
• Molecular Formula: C32H38F3N6O7P
• Molecular Weight: 706.66 g/mol
• Exact Mass: 706.25
• IUPAC Name: 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(C(=O)O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)n1)OCC
• InChI: InChI=1S/C32H38F3N6O7P/c1-5-47-49(45,48-6-2)17-20-11-13-25(28(37-20)46-4)39-31-36-15-23(32(33,34)35)27(40-31)38-24-14-12-21(22-16-41(3)29(42)26(22)24)18-7-9-19(10-8-18)30(43)44/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,43,44)(H2,36,38,39,40)
• InChIKey: OLJFYXKRDHAHDE-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 165.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.66
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 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid (CID 58293000) is 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(C(=O)O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)n1)OCC.

What is the InChIKey of 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?

The InChIKey is OLJFYXKRDHAHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N6O7P/c1-5-47-49(45,48-6-2)17-20-11-13-25(28(37-20)46-4)39-31-36-15-23(32(33,34)35)27(40-31)38-24-14-12-21(22-16-41(3)29(42)26(22)24)18-7-9-19(10-8-18)30(43)44/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,43,44)(H2,36,38,39,40).

What are the key properties of 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid?

4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 706.66 g/mol, XLogP of 7.10, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58293000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).