diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium

C37H50F3N7O5P+ — CID 162588165

About diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium

diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium (PubChem CID 162588165) has the molecular formula C37H50F3N7O5P+ and a molecular weight of 760.82 g/mol. Its IUPAC name is diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium.

Molecular Properties

• Compound Name: diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
• PubChem CID: 162588165
• Molecular Formula: C37H50F3N7O5P+
• Molecular Weight: 760.82 g/mol
• Exact Mass: 760.36
• IUPAC Name: diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
• SMILES: CCO[P+](O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
• InChI: InChI=1S/C37H49F3N7O5P/c1-6-51-53(49,52-7-2)23-24-8-14-30(32(20-24)50-5)43-36-41-21-29(37(38,39)40)34(44-36)42-31-15-13-27(28-22-46(4)35(48)33(28)31)25-9-11-26(12-10-25)47-18-16-45(3)17-19-47/h8,13-15,20-21,25-26,49H,6-7,9-12,16-19,22-23H2,1-5H3,(H-,41,42,43,44,48)/p+1
• InChIKey: IOVLCBJFYWXUDF-UHFFFAOYSA-O
• XLogP: 7.18
• TPSA: 124.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.82
LogP ≤ 5	7.18
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 diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?

The IUPAC name of diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium (CID 162588165) is diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium.

What is the SMILES notation for diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?

The canonical SMILES for diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium is CCO[P+](O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.

What is the InChIKey of diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?

The InChIKey is IOVLCBJFYWXUDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H49F3N7O5P/c1-6-51-53(49,52-7-2)23-24-8-14-30(32(20-24)50-5)43-36-41-21-29(37(38,39)40)34(44-36)42-31-15-13-27(28-22-46(4)35(48)33(28)31)25-9-11-26(12-10-25)47-18-16-45(3)17-19-47/h8,13-15,20-21,25-26,49H,6-7,9-12,16-19,22-23H2,1-5H3,(H-,41,42,43,44,48)/p+1.

What are the key properties of diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?

diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium has a molecular weight of 760.82 g/mol, XLogP of 7.18, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium is sourced from PubChem (CID 162588165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).