7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol

C31H38F3N6O6P — CID 123915850

About 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol

7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol (PubChem CID 123915850) has the molecular formula C31H38F3N6O6P and a molecular weight of 678.65 g/mol. Its IUPAC name is 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol.

Molecular Properties

• Compound Name: 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol
• PubChem CID: 123915850
• Molecular Formula: C31H38F3N6O6P
• Molecular Weight: 678.65 g/mol
• Exact Mass: 678.25
• IUPAC Name: 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)CC4)c4cn(C)c(O)c34)n2)c(OC)n1)OCC
• InChI: InChI=1S/C31H38F3N6O6P/c1-5-45-47(43,46-6-2)17-19-9-13-25(28(36-19)44-4)38-30-35-15-23(31(32,33)34)27(39-30)37-24-14-12-21(18-7-10-20(41)11-8-18)22-16-40(3)29(42)26(22)24/h9,12-16,18,20,41-42H,5-8,10-11,17H2,1-4H3,(H2,35,37,38,39)
• InChIKey: OYLDDYDKNJQEBI-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 152.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol?

The IUPAC name of 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol (CID 123915850) is 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol.

What is the SMILES notation for 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol?

The canonical SMILES for 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)CC4)c4cn(C)c(O)c34)n2)c(OC)n1)OCC.

What is the InChIKey of 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol?

The InChIKey is OYLDDYDKNJQEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N6O6P/c1-5-45-47(43,46-6-2)17-19-9-13-25(28(36-19)44-4)38-30-35-15-23(31(32,33)34)27(39-30)37-24-14-12-21(18-7-10-20(41)11-8-18)22-16-40(3)29(42)26(22)24/h9,12-16,18,20,41-42H,5-8,10-11,17H2,1-4H3,(H2,35,37,38,39).

What are the key properties of 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol?

7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol has a molecular weight of 678.65 g/mol, XLogP of 7.37, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol is sourced from PubChem (CID 123915850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).