methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate

C20H27N5S — CID 167460665

IUPACmethyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12
InChIInChI=1S/C20H27N5S/c1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h3,11-16,21H,1,4-10H2,2H3/b23-20-
InChIKeyLUIYZFTVNLESOS-ATJXCDBQSA-N
MW369.54 g/mol
LogP4.03
Rot. Bonds4

About methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate

methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (PubChem CID 167460665) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namemethyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
PubChem CID167460665
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Namemethyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12
InChIInChI=1S/C20H27N5S/c1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h3,11-16,21H,1,4-10H2,2H3/b23-20-
InChIKeyLUIYZFTVNLESOS-ATJXCDBQSA-N
XLogP4.03
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The IUPAC name of methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (CID 167460665) is methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate.
What is the SMILES notation for methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The canonical SMILES for methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate is C=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12.
What is the InChIKey of methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The InChIKey is LUIYZFTVNLESOS-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H27N5S/c1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h3,11-16,21H,1,4-10H2,2H3/b23-20-.
What are the key properties of methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate has a molecular weight of 369.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate is sourced from PubChem (CID 167460665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).