bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium

C52H50F6N14O7P+ — CID 87415886

About bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium

bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium (PubChem CID 87415886) has the molecular formula C52H50F6N14O7P+ and a molecular weight of 1128.02 g/mol. Its IUPAC name is bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium
• PubChem CID: 87415886
• Molecular Formula: C52H50F6N14O7P+
• Molecular Weight: 1128.02 g/mol
• Exact Mass: 1127.36
• IUPAC Name: bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium
• SMILES: CNC(=O)c1cc(-c2cnn(CCOC)c2)ccc1Nc1nc(Nc2ccc(CO[P+](=O)OCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccc(-c6cnn(CCOC)c6)cc5C(=O)NC)n4)cc3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C52H49F6N14O7P/c1-59-47(73)39-21-33(35-23-63-71(27-35)17-19-76-3)9-15-43(39)67-45-41(51(53,54)55)25-61-49(69-45)65-37-11-5-31(6-12-37)29-78-80(75)79-30-32-7-13-38(14-8-32)66-50-62-26-42(52(56,57)58)46(70-50)68-44-16-10-34(22-40(44)48(74)60-2)36-24-64-72(28-36)18-20-77-4/h5-16,21-28H,17-20,29-30H2,1-4H3,(H5-,59,60,61,62,65,66,67,68,69,70,73,74)/p+1
• InChIKey: KAAOYYDVJQLDTF-UHFFFAOYSA-O
• XLogP: 10.41
• TPSA: 247.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.02
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium?

The IUPAC name of bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium (CID 87415886) is bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium.

What is the SMILES notation for bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium?

The canonical SMILES for bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium is CNC(=O)c1cc(-c2cnn(CCOC)c2)ccc1Nc1nc(Nc2ccc(CO[P+](=O)OCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccc(-c6cnn(CCOC)c6)cc5C(=O)NC)n4)cc3)cc2)ncc1C(F)(F)F.

What is the InChIKey of bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium?

The InChIKey is KAAOYYDVJQLDTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H49F6N14O7P/c1-59-47(73)39-21-33(35-23-63-71(27-35)17-19-76-3)9-15-43(39)67-45-41(51(53,54)55)25-61-49(69-45)65-37-11-5-31(6-12-37)29-78-80(75)79-30-32-7-13-38(14-8-32)66-50-62-26-42(52(56,57)58)46(70-50)68-44-16-10-34(22-40(44)48(74)60-2)36-24-64-72(28-36)18-20-77-4/h5-16,21-28H,17-20,29-30H2,1-4H3,(H5-,59,60,61,62,65,66,67,68,69,70,73,74)/p+1.

What are the key properties of bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium?

bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium has a molecular weight of 1128.02 g/mol, XLogP of 10.41, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium is sourced from PubChem (CID 87415886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).