4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C11H15N5O2S — CID 3001754

IUPAC4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C11H15N5O2S/c1-17-2-3-18-6-16-4-7(10(13)19)8-9(12)14-5-15-11(8)16/h4-5H,2-3,6H2,1H3,(H2,13,19)(H2,12,14,15)
InChIKeyUZPCKXQGKJUHMO-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.27
Rot. Bonds6

About 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 3001754) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID3001754
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C11H15N5O2S/c1-17-2-3-18-6-16-4-7(10(13)19)8-9(12)14-5-15-11(8)16/h4-5H,2-3,6H2,1H3,(H2,13,19)(H2,12,14,15)
InChIKeyUZPCKXQGKJUHMO-UHFFFAOYSA-N
XLogP0.27
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 3001754) is 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is COCCOCn1cc(C(N)=S)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is UZPCKXQGKJUHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-17-2-3-18-6-16-4-7(10(13)19)8-9(12)14-5-15-11(8)16/h4-5H,2-3,6H2,1H3,(H2,13,19)(H2,12,14,15).
What are the key properties of 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 281.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 3001754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).