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

C29H35ClFN6O6P — CID 76722020

IUPACditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)OC(C)(C)C
InChIInChI=1S/C29H35ClFN6O6P/c1-28(2,3)42-44(40,43-29(4,5)6)41-16-36-25(38)12-17(27(36)39)11-18-15-32-37-24(33-20-8-9-20)14-23(35-26(18)37)34-22-13-19(30)7-10-21(22)31/h7,10-11,13-15,20,33H,8-9,12,16H2,1-6H3,(H,34,35)
InChIKeyNFFQLZFXWGSJFD-UHFFFAOYSA-N
MW649.06 g/mol
LogP6.69
Rot. Bonds10

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

ditert-butyl [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 76722020) has the molecular formula C29H35ClFN6O6P and a molecular weight of 649.06 g/mol. Its IUPAC name is ditert-butyl [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 Nameditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate
PubChem CID76722020
Molecular FormulaC29H35ClFN6O6P
Molecular Weight649.06 g/mol
Exact Mass648.20
IUPAC Nameditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)OC(C)(C)C
InChIInChI=1S/C29H35ClFN6O6P/c1-28(2,3)42-44(40,43-29(4,5)6)41-16-36-25(38)12-17(27(36)39)11-18-15-32-37-24(33-20-8-9-20)14-23(35-26(18)37)34-22-13-19(30)7-10-21(22)31/h7,10-11,13-15,20,33H,8-9,12,16H2,1-6H3,(H,34,35)
InChIKeyNFFQLZFXWGSJFD-UHFFFAOYSA-N
XLogP6.69
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze ditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [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 ditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate (CID 76722020) is ditert-butyl [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 ditert-butyl [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 ditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate is CC(C)(C)OP(=O)(OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl [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 NFFQLZFXWGSJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN6O6P/c1-28(2,3)42-44(40,43-29(4,5)6)41-16-36-25(38)12-17(27(36)39)11-18-15-32-37-24(33-20-8-9-20)14-23(35-26(18)37)34-22-13-19(30)7-10-21(22)31/h7,10-11,13-15,20,33H,8-9,12,16H2,1-6H3,(H,34,35).
What are the key properties of ditert-butyl [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl phosphate?
ditert-butyl [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 649.06 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [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 76722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).