[4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium

C22H22BrF3N6O6P+ — CID 154037095

About [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium

[4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium (PubChem CID 154037095) has the molecular formula C22H22BrF3N6O6P+ and a molecular weight of 634.33 g/mol. Its IUPAC name is [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium.

Molecular Properties

• Compound Name: [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium
• PubChem CID: 154037095
• Molecular Formula: C22H22BrF3N6O6P+
• Molecular Weight: 634.33 g/mol
• Exact Mass: 633.05
• IUPAC Name: [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium
• SMILES: CCO[P+](=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)nc3C(=O)NOC)n2)c(OC)c1
• InChI: InChI=1S/C22H21BrF3N6O6P/c1-4-37-39(34)38-11-12-5-6-14(16(9-12)35-2)29-21-27-10-13(22(24,25)26)19(31-21)28-15-7-8-17(23)30-18(15)20(33)32-36-3/h5-10H,4,11H2,1-3H3,(H2-,27,28,29,31,32,33)/p+1
• InChIKey: NJZFNQUCVVYCFP-UHFFFAOYSA-O
• XLogP: 5.65
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.33
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium?

The IUPAC name of [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium (CID 154037095) is [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium.

What is the SMILES notation for [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium?

The canonical SMILES for [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium is CCO[P+](=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)nc3C(=O)NOC)n2)c(OC)c1.

What is the InChIKey of [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium?

The InChIKey is NJZFNQUCVVYCFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21BrF3N6O6P/c1-4-37-39(34)38-11-12-5-6-14(16(9-12)35-2)29-21-27-10-13(22(24,25)26)19(31-21)28-15-7-8-17(23)30-18(15)20(33)32-36-3/h5-10H,4,11H2,1-3H3,(H2-,27,28,29,31,32,33)/p+1.

What are the key properties of [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium?

[4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium has a molecular weight of 634.33 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium is sourced from PubChem (CID 154037095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).