tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate

C63H51Cl3F3N18O10P — CID 88592479

About tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate

tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate (PubChem CID 88592479) has the molecular formula C63H51Cl3F3N18O10P and a molecular weight of 1414.54 g/mol. Its IUPAC name is tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate
• PubChem CID: 88592479
• Molecular Formula: C63H51Cl3F3N18O10P
• Molecular Weight: 1414.54 g/mol
• Exact Mass: 1412.28
• IUPAC Name: tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1COP(=O)(OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C63H51Cl3F3N18O10P/c64-37-1-10-43(67)46(19-37)76-49-22-52(73-40-4-5-40)85-58(79-49)34(25-70-85)13-31-16-55(88)82(61(31)91)28-95-98(94,96-29-83-56(89)17-32(62(83)92)14-35-26-71-86-53(74-41-6-7-41)23-50(80-59(35)86)77-47-20-38(65)2-11-44(47)68)97-30-84-57(90)18-33(63(84)93)15-36-27-72-87-54(75-42-8-9-42)24-51(81-60(36)87)78-48-21-39(66)3-12-45(48)69/h1-3,10-15,19-27,40-42,73-75H,4-9,16-18,28-30H2,(H,76,79)(H,77,80)(H,78,81)/b31-13+,32-14+,33-15+
• InChIKey: CDLOFPNPIVGENK-OCPSVPASSA-N
• XLogP: 11.00
• TPSA: 319.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.54
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate?

The IUPAC name of tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate (CID 88592479) is tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate.

What is the SMILES notation for tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate?

The canonical SMILES for tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1COP(=O)(OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate?

The InChIKey is CDLOFPNPIVGENK-OCPSVPASSA-N. The full InChI is InChI=1S/C63H51Cl3F3N18O10P/c64-37-1-10-43(67)46(19-37)76-49-22-52(73-40-4-5-40)85-58(79-49)34(25-70-85)13-31-16-55(88)82(61(31)91)28-95-98(94,96-29-83-56(89)17-32(62(83)92)14-35-26-71-86-53(74-41-6-7-41)23-50(80-59(35)86)77-47-20-38(65)2-11-44(47)68)97-30-84-57(90)18-33(63(84)93)15-36-27-72-87-54(75-42-8-9-42)24-51(81-60(36)87)78-48-21-39(66)3-12-45(48)69/h1-3,10-15,19-27,40-42,73-75H,4-9,16-18,28-30H2,(H,76,79)(H,77,80)(H,78,81)/b31-13+,32-14+,33-15+.

What are the key properties of tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate?

tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate has a molecular weight of 1414.54 g/mol, XLogP of 11.00, 24 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate is sourced from PubChem (CID 88592479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).