[4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium

C27H26F3N5O4P+ — CID 157070974

About [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium

[4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium (PubChem CID 157070974) has the molecular formula C27H26F3N5O4P+ and a molecular weight of 572.50 g/mol. Its IUPAC name is [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium
• PubChem CID: 157070974
• Molecular Formula: C27H26F3N5O4P+
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.17
• IUPAC Name: [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium
• SMILES: CN1Cc2c(C#CC(C)(C)O)ccc(Nc3nc(Nc4ccc(CO[P+](C)=O)cc4)ncc3C(F)(F)F)c2C1=O
• InChI: InChI=1S/C27H25F3N5O4P/c1-26(2,37)12-11-17-7-10-21(22-19(17)14-35(3)24(22)36)33-23-20(27(28,29)30)13-31-25(34-23)32-18-8-5-16(6-9-18)15-39-40(4)38/h5-10,13,37H,14-15H2,1-4H3,(H-,31,32,33,34,36)/p+1
• InChIKey: VWYYWSNDHDUPKT-UHFFFAOYSA-O
• XLogP: 5.58
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium?

The IUPAC name of [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium (CID 157070974) is [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium.

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

The canonical SMILES for [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium is CN1Cc2c(C#CC(C)(C)O)ccc(Nc3nc(Nc4ccc(CO[P+](C)=O)cc4)ncc3C(F)(F)F)c2C1=O.

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

The InChIKey is VWYYWSNDHDUPKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25F3N5O4P/c1-26(2,37)12-11-17-7-10-21(22-19(17)14-35(3)24(22)36)33-23-20(27(28,29)30)13-31-25(34-23)32-18-8-5-16(6-9-18)15-39-40(4)38/h5-10,13,37H,14-15H2,1-4H3,(H-,31,32,33,34,36)/p+1.

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

[4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium has a molecular weight of 572.50 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[7-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 157070974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).