tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

C23H23N5O4S — CID 58313956

IUPACtert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1
InChIInChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)17-7-6-16(33-17)15-10-18(25-14-4-5-14)28-20(26-15)13(11-24-28)8-12-9-19(29)27-21(12)30/h6-8,10-11,14,25H,4-5,9H2,1-3H3,(H,27,29,30)/b12-8+
InChIKeyMRDJPEUVMCWKTC-XYOKQWHBSA-N
MW465.54 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 58313956) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
PubChem CID58313956
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Nametert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1
InChIInChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)17-7-6-16(33-17)15-10-18(25-14-4-5-14)28-20(26-15)13(11-24-28)8-12-9-19(29)27-21(12)30/h6-8,10-11,14,25H,4-5,9H2,1-3H3,(H,27,29,30)/b12-8+
InChIKeyMRDJPEUVMCWKTC-XYOKQWHBSA-N
XLogP3.42
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 58313966
(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313987
5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
CID 58314547
(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314952
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
CID 89887749
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 89887755
(4Z)-4-[[7-(cyclopropylamino)-5-[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887757
(4Z)-4-[[7-(cyclopropylamino)-5-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887758
(4Z)-4-[[7-(cyclopropylamino)-5-[5-(3-fluoroazetidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887765
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 89887779
5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
CID 123325548
Methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (CID 58313956) is tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1.
What is the InChIKey of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The InChIKey is MRDJPEUVMCWKTC-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)17-7-6-16(33-17)15-10-18(25-14-4-5-14)28-20(26-15)13(11-24-28)8-12-9-19(29)27-21(12)30/h6-8,10-11,14,25H,4-5,9H2,1-3H3,(H,27,29,30)/b12-8+.
What are the key properties of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58313956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).