ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium

C29H33F3N8O6P+ — CID 154037075

About ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium

ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium (PubChem CID 154037075) has the molecular formula C29H33F3N8O6P+ and a molecular weight of 677.60 g/mol. Its IUPAC name is ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium
• PubChem CID: 154037075
• Molecular Formula: C29H33F3N8O6P+
• Molecular Weight: 677.60 g/mol
• Exact Mass: 677.22
• IUPAC Name: ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium
• SMILES: CCO[P+](=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC(C)CO)c4)nc3C(=O)NC)n2)c(OC)c1
• InChI: InChI=1S/C29H32F3N8O6P/c1-5-45-47(43)46-16-18-6-7-22(24(10-18)44-4)38-28-34-12-20(29(30,31)32)26(39-28)37-23-9-8-21(36-25(23)27(42)33-3)19-11-35-40(14-19)13-17(2)15-41/h6-12,14,17,41H,5,13,15-16H2,1-4H3,(H2-,33,34,37,38,39,42)/p+1
• InChIKey: AIAKNZPUVIEFMJ-UHFFFAOYSA-O
• XLogP: 5.45
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium?

The IUPAC name of ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium (CID 154037075) is ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium.

What is the SMILES notation for ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium?

The canonical SMILES for ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium is CCO[P+](=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC(C)CO)c4)nc3C(=O)NC)n2)c(OC)c1.

What is the InChIKey of ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium?

The InChIKey is AIAKNZPUVIEFMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32F3N8O6P/c1-5-45-47(43)46-16-18-6-7-22(24(10-18)44-4)38-28-34-12-20(29(30,31)32)26(39-28)37-23-9-8-21(36-25(23)27(42)33-3)19-11-35-40(14-19)13-17(2)15-41/h6-12,14,17,41H,5,13,15-16H2,1-4H3,(H2-,33,34,37,38,39,42)/p+1.

What are the key properties of ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium?

ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium has a molecular weight of 677.60 g/mol, XLogP of 5.45, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium is sourced from PubChem (CID 154037075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).