tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate

C84H63F9N21O7P — CID 141268972

About tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate

tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate (PubChem CID 141268972) has the molecular formula C84H63F9N21O7P and a molecular weight of 1680.52 g/mol. Its IUPAC name is tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate.

Molecular Properties

• Compound Name: tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
• PubChem CID: 141268972
• Molecular Formula: C84H63F9N21O7P
• Molecular Weight: 1680.52 g/mol
• Exact Mass: 1679.48
• IUPAC Name: tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
• SMILES: Cc1c[nH]c(-c2cc(N(OP(=O)(ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-c4nc(C)c[nH]4)cc(C(F)(F)F)c3)ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-c4nc(C)c[nH]4)cc(C(F)(F)F)c3)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C84H63F9N21O7P/c1-46-13-16-52(34-70(46)109-79-97-25-19-67(106-79)55-10-7-22-94-43-55)76(115)112(64-31-58(73-100-40-49(4)103-73)28-61(37-64)82(85,86)87)119-122(118,120-113(65-32-59(74-101-41-50(5)104-74)29-62(38-65)83(88,89)90)77(116)53-17-14-47(2)71(35-53)110-80-98-26-20-68(107-80)56-11-8-23-95-44-56)121-114(66-33-60(75-102-42-51(6)105-75)30-63(39-66)84(91,92)93)78(117)54-18-15-48(3)72(36-54)111-81-99-27-21-69(108-81)57-12-9-24-96-45-57/h7-45H,1-6H3,(H,100,103)(H,101,104)(H,102,105)(H,97,106,109)(H,98,107,110)(H,99,108,111)
• InChIKey: SCMGVEJSXGRPBN-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 343.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.52
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?

The IUPAC name of tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate (CID 141268972) is tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate.

What is the SMILES notation for tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?

The canonical SMILES for tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate is Cc1c[nH]c(-c2cc(N(OP(=O)(ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-c4nc(C)c[nH]4)cc(C(F)(F)F)c3)ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-c4nc(C)c[nH]4)cc(C(F)(F)F)c3)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)n1.

What is the InChIKey of tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?

The InChIKey is SCMGVEJSXGRPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H63F9N21O7P/c1-46-13-16-52(34-70(46)109-79-97-25-19-67(106-79)55-10-7-22-94-43-55)76(115)112(64-31-58(73-100-40-49(4)103-73)28-61(37-64)82(85,86)87)119-122(118,120-113(65-32-59(74-101-41-50(5)104-74)29-62(38-65)83(88,89)90)77(116)53-17-14-47(2)71(35-53)110-80-98-26-20-68(107-80)56-11-8-23-95-44-56)121-114(66-33-60(75-102-42-51(6)105-75)30-63(39-66)84(91,92)93)78(117)54-18-15-48(3)72(36-54)111-81-99-27-21-69(108-81)57-12-9-24-96-45-57/h7-45H,1-6H3,(H,100,103)(H,101,104)(H,102,105)(H,97,106,109)(H,98,107,110)(H,99,108,111).

What are the key properties of tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?

tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate has a molecular weight of 1680.52 g/mol, XLogP of 19.79, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate is sourced from PubChem (CID 141268972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).