tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C31H33N5O4S — CID 123657755

IUPACtert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOC2=CC=CC=CC2)n3S(=O)c2ccccc2)CC1
InChIInChI=1S/C31H33N5O4S/c1-31(2,3)40-30(37)35-19-17-34(18-20-35)28-27-22-24(12-11-21-39-25-13-7-4-5-8-14-25)36(29(27)33-23-32-28)41(38)26-15-9-6-10-16-26/h4-10,13,15-16,22-23H,14,17-21H2,1-3H3
InChIKeySOXTZQLZCUDLOR-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 123657755) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID123657755
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Nametert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOC2=CC=CC=CC2)n3S(=O)c2ccccc2)CC1
InChIInChI=1S/C31H33N5O4S/c1-31(2,3)40-30(37)35-19-17-34(18-20-35)28-27-22-24(12-11-21-39-25-13-7-4-5-8-14-25)36(29(27)33-23-32-28)41(38)26-15-9-6-10-16-26/h4-10,13,15-16,22-23H,14,17-21H2,1-3H3
InChIKeySOXTZQLZCUDLOR-UHFFFAOYSA-N
XLogP4.83
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 144964260
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570100
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062857
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate
CID 175397767
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 123657755) is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOC2=CC=CC=CC2)n3S(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SOXTZQLZCUDLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-31(2,3)40-30(37)35-19-17-34(18-20-35)28-27-22-24(12-11-21-39-25-13-7-4-5-8-14-25)36(29(27)33-23-32-28)41(38)26-15-9-6-10-16-26/h4-10,13,15-16,22-23H,14,17-21H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-cyclohepta-1,3,5-trien-1-yloxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123657755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).