[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C29H33F3N5O5P — CID 67482000

About [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67482000) has the molecular formula C29H33F3N5O5P and a molecular weight of 619.58 g/mol. Its IUPAC name is [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• PubChem CID: 67482000
• Molecular Formula: C29H33F3N5O5P
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.22
• IUPAC Name: [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• SMILES: CCOC1CCC(c2ccc(Nc3nc(Nc4ccc(CP(=O)(O)O)cc4)ncc3C(F)(F)F)c3c2CN(C)C3=O)CC1
• InChI: InChI=1S/C29H33F3N5O5P/c1-3-42-20-10-6-18(7-11-20)21-12-13-24(25-22(21)15-37(2)27(25)38)35-26-23(29(30,31)32)14-33-28(36-26)34-19-8-4-17(5-9-19)16-43(39,40)41/h4-5,8-9,12-14,18,20H,3,6-7,10-11,15-16H2,1-2H3,(H2,39,40,41)(H2,33,34,35,36)
• InChIKey: ACQAECTXICCVFW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 136.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67482000) is [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CCOC1CCC(c2ccc(Nc3nc(Nc4ccc(CP(=O)(O)O)cc4)ncc3C(F)(F)F)c3c2CN(C)C3=O)CC1.

What is the InChIKey of [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The InChIKey is ACQAECTXICCVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N5O5P/c1-3-42-20-10-6-18(7-11-20)21-12-13-24(25-22(21)15-37(2)27(25)38)35-26-23(29(30,31)32)14-33-28(36-26)34-19-8-4-17(5-9-19)16-43(39,40)41/h4-5,8-9,12-14,18,20H,3,6-7,10-11,15-16H2,1-2H3,(H2,39,40,41)(H2,33,34,35,36).

What are the key properties of [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 619.58 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67482000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).