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

C28H31F3N5O4P — CID 89431703

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

[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid (PubChem CID 89431703) has the molecular formula C28H31F3N5O4P and a molecular weight of 589.56 g/mol. Its IUPAC name is [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
• PubChem CID: 89431703
• Molecular Formula: C28H31F3N5O4P
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.21
• IUPAC Name: [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
• SMILES: CN1Cc2c(C3CCC(O)CC3)ccc(Nc3nc(Nc4ccc(CP(C)(=O)O)cc4)ncc3C(F)(F)F)c2C1=O
• InChI: InChI=1S/C28H31F3N5O4P/c1-36-14-21-20(17-5-9-19(37)10-6-17)11-12-23(24(21)26(36)38)34-25-22(28(29,30)31)13-32-27(35-25)33-18-7-3-16(4-8-18)15-41(2,39)40/h3-4,7-8,11-13,17,19,37H,5-6,9-10,14-15H2,1-2H3,(H,39,40)(H2,32,33,34,35)
• InChIKey: UQQBNWAZBWJYIP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	5.99
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-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid?

The IUPAC name of [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid (CID 89431703) is [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid.

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

The canonical SMILES for [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid is CN1Cc2c(C3CCC(O)CC3)ccc(Nc3nc(Nc4ccc(CP(C)(=O)O)cc4)ncc3C(F)(F)F)c2C1=O.

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

The InChIKey is UQQBNWAZBWJYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N5O4P/c1-36-14-21-20(17-5-9-19(37)10-6-17)11-12-23(24(21)26(36)38)34-25-22(28(29,30)31)13-32-27(35-25)33-18-7-3-16(4-8-18)15-41(2,39)40/h3-4,7-8,11-13,17,19,37H,5-6,9-10,14-15H2,1-2H3,(H,39,40)(H2,32,33,34,35).

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

[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid has a molecular weight of 589.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 89431703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).