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

C21H19ClFN6O6P — CID 67051447

IUPAC[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1COP(=O)(O)O
InChIInChI=1S/C21H19ClFN6O6P/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(30)28(21(11)31)10-35-36(32,33)34/h1,4-5,7-9,14,25H,2-3,6,10H2,(H,26,27)(H2,32,33,34)
InChIKeyIAVWXZXPPLBVKW-UHFFFAOYSA-N
MW536.84 g/mol
LogP3.05
Rot. Bonds8

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

[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate (PubChem CID 67051447) has the molecular formula C21H19ClFN6O6P and a molecular weight of 536.84 g/mol. Its IUPAC name is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
PubChem CID67051447
Molecular FormulaC21H19ClFN6O6P
Molecular Weight536.84 g/mol
Exact Mass536.08
IUPAC Name[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1COP(=O)(O)O
InChIInChI=1S/C21H19ClFN6O6P/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(30)28(21(11)31)10-35-36(32,33)34/h1,4-5,7-9,14,25H,2-3,6,10H2,(H,26,27)(H2,32,33,34)
InChIKeyIAVWXZXPPLBVKW-UHFFFAOYSA-N
XLogP3.05
TPSA158.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.84
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate (CID 67051447) is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate is O=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1COP(=O)(O)O.
What is the InChIKey of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The InChIKey is IAVWXZXPPLBVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN6O6P/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(30)28(21(11)31)10-35-36(32,33)34/h1,4-5,7-9,14,25H,2-3,6,10H2,(H,26,27)(H2,32,33,34).
What are the key properties of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 536.84 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 67051447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).